Crystallography Open Database

Information card for entry 4126175

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Structure parameters

Formula	C12 H13 Cl3 O
Calculated formula	C12 H13 Cl3 O
SMILES	Cl[C@H]([C@@H](Cl)[C@@H](Cl)C(=O)c1ccccc1)CC
Title of publication	Enantioselective Synthesis of anti-syn-Trihalides and anti-syn-anti-Tetrahalides via Asymmetric β-Elimination.
Authors of publication	Tan, Yu; Luo, Shilong; Li, Dongmei; Zhang, Nan; Jia, Shiqi; Liu, Yidong; Qin, Wenling; Song, Choong Eui; Yan, Hailong
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	18
Pages of publication	6431 - 6436
a	9.8618 ± 0.0004 Å
b	6.3632 ± 0.0002 Å
c	11.405 ± 0.0006 Å
α	90°
β	112.453 ± 0.005°
γ	90°
Cell volume	661.44 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4126175.cif
197301	2017-06-04	cif/ Adding structures of 4126175 via cif-deposit CGI script.	4126175.cif