Crystallography Open Database

Information card for entry 1551741

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Structure parameters

Chemical name	methyl -2-cyano-3,11-dioxo-urs-1,12-dien-24-oate
Formula	C32 H43 N O4
Calculated formula	C32 H43 N O4
SMILES	N#CC1=C[C@]2([C@H]([C@@](C1=O)(C)C(=O)OC)CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C)C)C)C
Title of publication	Crystal Structure of Methyl-2-cyano-3,11-dioxo-urs-1,12-dien-24-oate
Authors of publication	KAPOOR, Kamini; GUPTA, Vivek K.; CHIB, Renu; SHAH, Bhahwal A.; TANEJA, Subhash C.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	43
a	7.8862 ± 0.0002 Å
b	17.6554 ± 0.0003 Å
c	20.0326 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2789.22 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551741.cif
287903	2023-11-30	cif/ Changed data name '_exptl_special_details;' to '_exptl_special_details' in entries 1551741, 4068356.	1551741.cif
216353	2019-06-20	cif/ Adding structures of 1551741 via cif-deposit CGI script.	1551741.cif