Crystallography Open Database

Information card for entry 4124885

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Structure parameters

Formula	C12 H16 N O P
Calculated formula	C12 H16 N O P
SMILES	c1cc2ccccc2n1P(=O)(CC)CC
Title of publication	Palladium-Catalyzed C-H Arylation of Indoles at the C7 Position.
Authors of publication	Yang, Youqing; Qiu, Xiaodong; Zhao, Yue; Mu, Yucheng; Shi, Zhuangzhi
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	2
Pages of publication	495 - 498
a	13.9522 ± 0.0013 Å
b	7.8417 ± 0.0007 Å
c	11.3721 ± 0.001 Å
α	90°
β	110.787 ± 0.003°
γ	90°
Cell volume	1163.22 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0634
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1905
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	0.829
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124885.cif
175684	2016-02-04	cif/ Adding structures of 4124885 via cif-deposit CGI script.	4124885.cif