Crystallography Open Database

Information card for entry 1552250

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Structure parameters

Formula	C30 H24 Cl N O2
Calculated formula	C30 H24 Cl N O2
SMILES	Clc1ccc(C(=O)/C(=C(C(=O)N(c2ccccc2)c2ccccc2)\CC)c2ccccc2)cc1
Title of publication	Highly Stereoselective Nickel-Catalyzed Difluoroalkylation of Aryl Ketones to Tetrasubstituted Monofluoroalkenes and Quaternary Alkyl Difluorides
Authors of publication	Li, Chao; Cao, Yi-Xuan; Jin, Ruoxing; Bian, Kang-Jie; Qin, Zi-Yang; Lan, Quan; Wang, Xi-Sheng
Journal of publication	Chemical Science
Year of publication	2019
a	18.3331 ± 0.0003 Å
b	14.0402 ± 0.0002 Å
c	20.1069 ± 0.0003 Å
α	90°
β	107.894 ± 0.002°
γ	90°
Cell volume	4925.17 ± 0.14 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552250.cif
217623	2019-08-21	cif/ Adding structures of 1552250, 1552251 via cif-deposit CGI script.	1552250.cif