Crystallography Open Database

Information card for entry 1546041

Preview

Structure parameters

Formula	C18 H18 Cl N3 O
Calculated formula	C18 H18 Cl N3 O
SMILES	Clc1ccc(C[C@@H](n2ncnc2)[C@@](O)(C)c2ccccc2)cc1
Title of publication	Enantioselective Palladium-Catalyzed Diboration of 1,1-Disubstituted Allenes
Authors of publication	Tang, Wenjun; Liu, Jiawang; Nie, Ming; Zhou, Qing-Hai; Gao, Shen; Jiang, Wenhao; Chung, Lung Wa; Ding, Kuiling
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.6963 ± 0.0015 Å
b	7.8375 ± 0.001 Å
c	18.213 ± 0.002 Å
α	90°
β	96.443 ± 0.002°
γ	90°
Cell volume	1659 ± 0.4 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546041.cif
196710	2017-05-18	cif/ Adding structures of 1546041, 1546042 via cif-deposit CGI script.	1546041.cif