Crystallography Open Database

Information card for entry 7155820

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Structure parameters

Formula	C13 H21 N O3
Calculated formula	C13 H21 N O3
SMILES	O=C1C(=C(O)CC(C1)(C)C)C(=O)NC(C)(C)C
Title of publication	Direct Carboxamidation of Cyclic 2-Diazo-1,3-diketones by Rh2(OAc)4-catalyzed Isocyanide Insertion-Hydrolysis
Authors of publication	He, Xinwei; Yu, Zhiyu; Zuo, Youpeng; Yang, Cheng; Shang, Yongjia
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	11.0499 ± 0.0014 Å
b	11.3287 ± 0.0014 Å
c	11.7946 ± 0.0014 Å
α	90°
β	113.702 ± 0.001°
γ	90°
Cell volume	1351.9 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155820.cif
199764	2017-08-15	cif/ Adding structures of 7155820 via cif-deposit CGI script.	7155820.cif