Crystallography Open Database

Information card for entry 4124594

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Structure parameters

Formula	C18 H23 N O2
Calculated formula	C18 H23 N O2
SMILES	Cc1ccc(cc1)c1c(occ1)C(=O)N(C(C)C)C(C)C
Title of publication	Iridium(III)-Catalyzed Direct Arylation of C-H Bonds with Diaryliodonium Salts.
Authors of publication	Gao, Pan; Guo, Wei; Xue, Jingjing; Zhao, Yue; Yuan, Yu; Xia, Yuanzhi; Shi, Zhuangzhi
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	38
Pages of publication	12231 - 12240
a	7.493 ± 0.0012 Å
b	12.872 ± 0.002 Å
c	17.207 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1659.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4124594.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124594.cif
159592	2015-10-05	cif/ Adding structures of 4124594 via cif-deposit CGI script.	4124594.cif