
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2007  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
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###########################################################################

data_CSD_CIF_CIYSIM
_audit_creation_date 1985-05-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIYSIM
_chemical_formula_sum 'C28 H20 O1'
_chemical_formula_moiety
;
C28 H20 O1
;
_journal_coden_Cambridge 54
_journal_volume 93
_journal_year 1984
_journal_page_first 445
_journal_name_full 'Bull.Soc.Chim.Belg. '
loop_
_publ_author_name
"M.van Meerssche"
"J.P.Declercq"
"G.Germain"
"B.Soubrier-Payen"
"H.J.Lindner"
"B.Kitschke"
_chemical_name_systematic
;
1-(1-Hydroxy-ethyl)-hexahelicene
;
_cell_volume   1884.144
_exptl_crystal_density_diffrn 1.3
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K
determination A
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 8.451(3)
_cell_length_b 14.100(4)
_cell_length_c 15.812(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.5986(3) 1.1019(2) -0.1085(1)
C2 C 0.5474(3) 1.1594(2) -0.1749(1)
C3 C 0.3890(3) 1.1666(2) -0.1954(2)
C4 C 0.2792(3) 1.1261(2) -0.1431(2)
C5 C 0.2141(3) 1.0351(2) -0.0150(2)
C6 C 0.2641(4) 0.9872(2) 0.0547(2)
C7 C 0.4678(4) 0.8992(2) 0.1341(2)
C8 C 0.6154(4) 0.8651(2) 0.1412(2)
C9 C 0.8712(4) 0.8291(2) 0.0750(2)
C10 C 0.9694(4) 0.8316(2) 0.0087(2)
C11 C 1.0182(3) 0.8628(2) -0.1424(2)
C12 C 0.9629(4) 0.8837(2) -0.2220(2)
C13 C 0.7437(3) 0.9080(2) -0.3202(2)
C14 C 0.5862(4) 0.9124(2) -0.3352(2)
C15 C 0.4800(3) 0.9046(2) -0.2681(1)
C16 C 0.5359(3) 0.8979(2) -0.1855(1)
C17 C 0.6959(3) 0.8991(2) -0.1680(1)
C18 C 0.8007(3) 0.8982(2) -0.2371(2)
C19 C 0.7596(3) 0.8946(2) -0.0821(1)
C20 C 0.9130(4) 0.8633(2) -0.0724(2)
C21 C 0.6666(3) 0.9140(2) -0.0067(1)
C22 C 0.7176(4) 0.8703(2) 0.0704(2)
C23 C 0.5274(3) 0.9718(2) -0.0031(1)
C24 C 0.4203(4) 0.9535(2) 0.0625(2)
C25 C 0.4898(3) 1.0463(2) -0.0619(1)
C26 C 0.3279(3) 1.0673(2) -0.0752(2)
C27 C 0.7682(3) 1.1158(2) -0.0808(1)
O1 O 0.8765(2) 1.1109(1) -0.1497(1)
C28 C 0.7915(4) 1.2129(2) -0.0407(2)
H1 H 0.6277(38) 1.2081(22) -0.2093(18)
H2 H 0.3574(37) 1.2081(23) -0.2485(20)
H3 H 0.1601(37) 1.1299(22) -0.1608(19)
H4 H 0.1047(36) 1.0593(22) -0.0208(18)
H5 H 0.1911(37) 0.9625(22) 0.1031(18)
H6 H 0.3871(37) 0.8776(22) 0.1842(19)
H7 H 0.8956(37) 0.7890(21) 0.1375(18)
H8 H 1.0794(36) 0.7973(21) 0.0091(19)
H9 H 1.1344(38) 0.8352(22) -0.1396(18)
H10 H 1.0503(39) 0.8832(22) -0.2682(18)
H11 H 0.8277(36) 0.9131(22) -0.3722(18)
H12 H 0.5339(37) 0.9142(23) -0.3896(18)
H13 H 0.3596(37) 0.9058(22) -0.2778(18)
H14 H 0.4519(37) 0.8927(22) -0.1343(18)
H15 H 0.7861(37) 1.0656(22) -0.0363(18)
H16 H 0.8847(36) 1.0381(22) -0.1719(18)
H17 H 0.7681(40) 1.2581(23) -0.0732(18)
H18 H 0.7237(36) 1.2161(21) 0.0111(19)
H19 H 0.8931(37) 1.2142(21) -0.0190(19)
#END
