Crystallography Open Database

Information card for entry 1562125

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Structure parameters

Formula	C12 H11 Cl O2
Calculated formula	C12 H11 Cl O2
SMILES	Cl[C@H]1Cc2ccccc2[C@]21OC(=O)CC2.Cl[C@@H]1Cc2ccccc2[C@@]21OC(=O)CC2
Title of publication	A Dynamic Picture of the Halolactonization Reaction through a Combination of ab-initio Metadynamics and Experimental Investigations .
Authors of publication	Van Lommel, Ruben; Bock, Jonathan; Daniliuc, Constantin; Hennecke, Ulrich; De Proft, Frank
Journal of publication	Chemical Science
Year of publication	2021
a	5.7583 ± 0.0001 Å
b	9.7431 ± 0.0002 Å
c	18.3135 ± 0.0005 Å
α	90°
β	94.058 ± 0.001°
γ	90°
Cell volume	1024.88 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1562125.cif
264565	2021-04-27	cif/ Adding structures of 1562125, 1562126, 1562127, 1562128, 1562129, 1562130 via cif-deposit CGI script.	1562125.cif