Crystallography Open Database

Information card for entry 4125126

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Structure parameters

Formula	C22 H27 I N O P
Calculated formula	C22 H27 I N O P
SMILES	c1cc(ccc1c1ccc2c(c1)n(cc2)P(=O)(C(C)(C)C)C(C)(C)C)I
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	12.0966 ± 0.0009 Å
b	12.7937 ± 0.001 Å
c	16.0697 ± 0.0012 Å
α	81.918 ± 0.002°
β	70.076 ± 0.002°
γ	64.935 ± 0.002°
Cell volume	2117.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.2276
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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.	4125126.cif
187926	2016-11-06	cif/ Updating files of 4125126, 4125127 Original log message: Adding full bibliography for 4125126--4125127.cif.	4125126.cif
184283	2016-07-08	cif/ Adding structures of 4125126 via cif-deposit CGI script.	4125126.cif