Crystallography Open Database

Information card for entry 1514645

Preview

Coordinates	1514645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 Br F3 N O8 S
Calculated formula	C28 H27 Br F3 N O8 S
SMILES	Br[C@@H]([C@H](c1ccc(cc1)c1ccc2c(c1)OCO2)OC(=O)c1ccccc1)CNS(=O)(=O)C(F)(F)F.CCOC(=O)C
Title of publication	Enantioselective intermolecular bromoesterification of allylic sulfonamides
Authors of publication	Zhang, Wei; Liu, Na; Schienebeck, Casi M.; Zhou, Xin; Izhar, Izarin I.; Guzei, Ilia A.; Tang, Weiping
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2652
a	11.663 ± 0.004 Å
b	5.822 ± 0.002 Å
c	21.566 ± 0.008 Å
α	90°
β	100.89 ± 0.02°
γ	90°
Cell volume	1438 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.026
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	1514645.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514645.cif
110208	2014-04-18	cif/ Adding structures of 1514645 via cif-deposit CGI script.	1514645.cif