Crystallography Open Database

Information card for entry 4124884

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Structure parameters

Formula	C22 H27 F N O P
Calculated formula	C22 H27 F N O P
SMILES	c1(ccc(cc1)c1cccc2c1n(cc2)P(=O)(C(C)(C)C)C(C)(C)C)F
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	7.771 ± 0.004 Å
b	19.1 ± 0.01 Å
c	14.003 ± 0.007 Å
α	90°
β	102.865 ± 0.009°
γ	90°
Cell volume	2026.2 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0743
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.168
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
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.	4124884.cif
175683	2016-02-04	cif/ Adding structures of 4124884 via cif-deposit CGI script.	4124884.cif