Crystallography Open Database

Information card for entry 2242988

Preview

Coordinates	2242988.cif
Structure factors	2242988.hkl
Original paper (by DOI)	HTML

Structure parameters

Common name	4-(2-Methoxyphenyl)-1,2-diphenylcyclopentane-1,2-diol
Chemical name	(1<i>R</i>,2<i>S</i>,4<i>r</i>)-4-(2-Methoxyphenyl)-1,2-diphenylcyclopentane-1,2-diol
Formula	C24 H24 O3
Calculated formula	C24 H24 O3
SMILES	O[C@@]1([C@](O)(CC(C1)c1ccccc1OC)c1ccccc1)c1ccccc1.O[C@]1([C@@](O)(CC(C1)c1ccccc1OC)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	11.4136 ± 0.0006 Å
b	14.0145 ± 0.0007 Å
c	19.0339 ± 0.001 Å
α	92.3394 ± 0.0018°
β	101.546 ± 0.0017°
γ	105.013 ± 0.0019°
Cell volume	2867.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	2242988.cif 2242988.hkl