Crystallography Open Database

Information card for entry 2242987

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Structure parameters

Common name	1,2,4-Triphenylcyclopentane-1,2-diol
Chemical name	(1<i>R</i>,2<i>S</i>,4<i>r</i>)-1,2,4-Triphenylcyclopentane-1,2-diol
Formula	C23 H22 O2
Calculated formula	C23 H22 O2
SMILES	O[C@]1([C@@](O)(CC(C1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	(1<i>R</i>,2<i>S</i>,4<i>r</i>)-1,2,4-Triphenylcyclopentane-1,2-diol and (1<i>R</i>,2<i>S</i>,4<i>r</i>)-4-(2-methoxyphenyl)-1,2-diphenylcyclopentane-1,2-diol: application as initiators for ring-opening polymerization of ε-caprolactone
Authors of publication	Komarov, Pavel D.; Minyaev, Mikhail E.; Churakov, Andrei V.; Roitershtein, Dmitrii M.; Nifant'ev, Ilya E.
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	7
Pages of publication	1035 - 1040
a	16.9915 ± 0.0006 Å
b	9.3183 ± 0.0003 Å
c	22.0129 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3485.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
216494 (current)	2019-06-22	cif/ hkl/ Adding structures of 2242987, 2242988 via cif-deposit CGI script.	2242987.cif 2242987.hkl