Crystallography Open Database

Information card for entry 4124883

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Structure parameters

Formula	C22 H28 N O P
Calculated formula	C22 H28 N O P
SMILES	c1ccccc1c1cccc2ccn(c12)P(=O)(C(C)(C)C)C(C)(C)C
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	12.662 ± 0.008 Å
b	16.276 ± 0.011 Å
c	19.793 ± 0.013 Å
α	90°
β	101.671 ± 0.011°
γ	90°
Cell volume	3995 ± 5 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	0.1292
Residual factor for significantly intense reflections	0.0879
Weighted residual factors for significantly intense reflections	0.1851
Weighted residual factors for all reflections included in the refinement	0.2103
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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.	4124883.cif
175682	2016-02-04	cif/ Adding structures of 4124883 via cif-deposit CGI script.	4124883.cif