Crystallography Open Database

Information card for entry 7115901

Preview

Coordinates	7115901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 Br N2 O5 S Si
Calculated formula	C21 H29 Br N2 O5 S Si
SMILES	[Si](OC[C@H](Br)[C@H](NS(=O)(=O)c1ccc(N(=O)=O)cc1)c1ccccc1)(C(C)(C)C)(C)C
Title of publication	Catalytic enantioselective bromoamination of allylic alcohols
Authors of publication	Juan Qi; Guo-Tao Fan; Jie Chen; Ming-Hui Sun; Yu-Ting Dong; Ling Zhou
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13841
a	12.179 ± 0.003 Å
b	7.384 ± 0.002 Å
c	14.019 ± 0.004 Å
α	90°
β	92.13 ± 0.006°
γ	90°
Cell volume	1259.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1328
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7115900
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	7115901.cif
180273	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115901.cif
128119	2014-12-04	cif/ Adding structures of 7115900, 7115901 via cif-deposit CGI script.	7115901.cif