Crystallography Open Database

Information card for entry 4135487

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Structure parameters

Formula	C15 H14 Cl N O
Calculated formula	C15 H14 Cl N O
SMILES	Clc1ccc(NC(=O)[C@H](c2ccccc2)C)cc1
Title of publication	Asymmetric Markovnikov Hydroaminocarbonylation of Alkenes Enabled by Palladium-Monodentate Phosphoramidite Catalysis
Authors of publication	Yao, Ya-Hong; Yang, Hui-Yi; Chen, Ming; Wu, Fei; Xu, Xing-Xing; Guan, Zheng-Hui
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	35.208 ± 0.009 Å
b	8.244 ± 0.002 Å
c	9.711 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2818.7 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135487.cif
260328	2021-01-01	cif/ Adding structures of 4135487 via cif-deposit CGI script.	4135487.cif