Crystallography Open Database

Information card for entry 1520685

1520684 << 1520685 >> 1520686

Preview

Coordinates	1520685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl O4
Calculated formula	C21 H21 Cl O4
SMILES	Cl[C@@]1(CCC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C.Cl[C@]1(CCC[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C
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	15.5081 ± 0.0014 Å
b	11.7102 ± 0.0009 Å
c	20.245 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3676.6 ± 0.6 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1068
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
154783 (current)	2015-09-06	cif/ Updating files of 1520684, 1520685 Original log message: Adding full bibliography for 1520684--1520685.cif.	1520685.cif
139723	2015-06-28	cif/ Adding structures of 1520685 via cif-deposit CGI script.	1520685.cif