Crystallography Open Database

Information card for entry 1520684

1520683 << 1520684 >> 1520685

Preview

Structure parameters

Formula	C13 H17 Cl O3
Calculated formula	C13 H17 Cl O3
SMILES	Cl[C@H]([C@@H](O)COC(=O)c1ccccc1)CCC.Cl[C@@H]([C@H](O)COC(=O)c1ccccc1)CCC
Title of publication	Borinic Acid Catalyzed, Regioselective Chloroacylations and Chlorosulfonylations of 2,3-Epoxy Alcohols.
Authors of publication	Tanveer, Kashif; Jarrah, Kareem; Taylor, Mark S.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3482 - 3485
a	28.508 ± 0.002 Å
b	5.4891 ± 0.0004 Å
c	8.1976 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1282.79 ± 0.17 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520684.cif
154783	2015-09-06	cif/ Updating files of 1520684, 1520685 Original log message: Adding full bibliography for 1520684--1520685.cif.	1520684.cif
139722	2015-06-28	cif/ Adding structures of 1520684 via cif-deposit CGI script.	1520684.cif