Crystallography Open Database

Information card for entry 4037805

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Structure parameters

Formula	C16 H14 Cl N O
Calculated formula	C16 H14 Cl N O
SMILES	ClC[C@]1(OC(=Nc2c1cccc2)C)c1ccccc1
Title of publication	Enantioselective Syntheses of 4H-3,1-Benzoxazines via Catalytic Asymmetric Chlorocyclization of o-Vinylanilides.
Authors of publication	Xie, Qinxia; Long, Hai-Jiao; Zhang, Qiong-Yin; Tang, Pei; Deng, Jun
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	8.3171 ± 0.0004 Å
b	10.6442 ± 0.0005 Å
c	15.5771 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1379.02 ± 0.12 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0646
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037805.cif
246787	2020-01-14	cif/ Adding structures of 4037805 via cif-deposit CGI script.	4037805.cif