Crystallography Open Database

Information card for entry 4125127

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Structure parameters

Formula	C22 H28 N O P
Calculated formula	C22 H28 N O P
SMILES	c12ccc(cc1n(cc2)P(=O)(C(C)(C)C)C(C)(C)C)c1ccccc1
Title of publication	Cu-Catalyzed Direct C6-Arylation of Indoles.
Authors of publication	Yang, Youqing; Li, Ruirui; Zhao, Yue; Zhao, Dongbing; Shi, Zhuangzhi
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	28
Pages of publication	8734 - 8737
a	13.0319 ± 0.0016 Å
b	12.8304 ± 0.0015 Å
c	23.089 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3860.6 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4125127.cif
187926	2016-11-06	cif/ Updating files of 4125126, 4125127 Original log message: Adding full bibliography for 4125126--4125127.cif.	4125127.cif
184284	2016-07-08	cif/ Adding structures of 4125127 via cif-deposit CGI script.	4125127.cif