Crystallography Open Database

Information card for entry 1571168

Preview

Coordinates	1571168.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>erythro</i>-{1-Bromo-1-[(1-phenylethyl)sulfonyl]ethyl}benzene
Formula	C16 H17 Br O2 S
Calculated formula	C16 H17 Br O2 S
SMILES	Br[C@](S(=O)(=O)[C@H](C)c1ccccc1)(C)c1ccccc1.Br[C@@](S(=O)(=O)[C@@H](C)c1ccccc1)(C)c1ccccc1
Title of publication	erythro-{1-Bromo-1-[(1-phenylethyl)sulfonyl]ethyl}benzene
Authors of publication	Corfield, Peter W. R.
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	3
Pages of publication	x240189
a	9.1051 ± 0.0013 Å
b	10.665 ± 0.002 Å
c	16.688 ± 0.003 Å
α	90°
β	102.16 ± 0.02°
γ	90°
Cell volume	1584.1 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.5405 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1571168.cif
290378	2024-03-07	cif/ Adding structures of 1571168 via cif-deposit CGI script.	1571168.cif