Crystallography Open Database

Information card for entry 4124881

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Structure parameters

Formula	C23 H27 F3 N O P
Calculated formula	C23 H27 F3 N O P
SMILES	C(c1ccc(cc1)c1cccc2c1n(cc2)P(=O)(C(C)(C)C)C(C)(C)C)(F)(F)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	15.285 ± 0.005 Å
b	17.908 ± 0.005 Å
c	8.083 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2212.5 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	4124881.cif
175680	2016-02-04	cif/ Adding structures of 4124881 via cif-deposit CGI script.	4124881.cif