Crystallography Open Database

Information card for entry 2012813

2012812 << 2012813 >> 2012814

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Structure parameters

Chemical name	2-(4-isopropoxyphenyl)-5-oxo-1-(4-tolyl)pyrrolidine-2-carbonitrile
Formula	C21 H22 N2 O2
Calculated formula	C21 H22 N2 O2
SMILES	C1(N(C(=O)CC1)c1ccc(cc1)C)(C#N)c1ccc(cc1)OC(C)C
Title of publication	1-Substituted derivatives of 2-aryl-5-oxopyrrolidine-2-carboxylic acid
Authors of publication	Karapetyan, Harutyun; Tamazyan, Rafael; Martirisyan, Ashot; Hovhannesyan, Vahagn; Gasparyan, Sahak
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	7
Pages of publication	o399 - o401
a	7.5182 ± 0.0015 Å
b	25.125 ± 0.005 Å
c	10.612 ± 0.002 Å
α	90°
β	106.07 ± 0.03°
γ	90°
Cell volume	1926.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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