Crystallography Open Database

Information card for entry 2019964

2019963 << 2019964 >> 2019965

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Coordinates	2019964.cif
Structure factors	2019964.hkl
Original IUCr paper	HTML

Structure parameters

Common name	2,4-Dibenzoyl-3,5-bis(2-methoxyphenyl)-1-phenylcyclohexanol
Chemical name	(4-Hydroxy-2,6-bis(2-methoxyphenyl)-4-phenylcyclohexane-1,3-diyl)bis(phenylmethanone)
Formula	C40 H36 O5
Calculated formula	C40 H36 O5
SMILES	O[C@]1([C@H]([C@@H]([C@H]([C@@H](C1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1.O[C@@]1([C@@H]([C@H]([C@@H]([C@H](C1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1
Title of publication	A structural study of (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform hemisolvate and (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1-phenyl-3,5-bis(2-methoxyphenyl)cyclohexan-1-ol
Authors of publication	Minyaev, Mikhail E.; Roitershtein, Dmitrii M.; Nifant'ev, Ilya E.; Ananyev, Ivan V.; Minyaeva, Tatyana V.; Mikhaylyev, Timofey A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	6
a	13.653 ± 0.0003 Å
b	12.0003 ± 0.0002 Å
c	19.1982 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3145.43 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181869 (current)	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99.	2019964.cif 2019964.hkl
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	2019964.cif 2019964.hkl
137438	2015-05-28	cif/ hkl/ Adding structures of 2019963, 2019964 via cif-deposit CGI script.	2019964.cif 2019964.hkl