Crystallography Open Database

Information card for entry 7158079

Preview

Coordinates	7158079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Br N O2 S
Calculated formula	C24 H20 Br N O2 S
SMILES	Brc1c2c(cc3c1CCN(S(=O)(=O)c1ccc(cc1)C)C3)c1c(cc2)cccc1
Title of publication	Sterically hindering the trajectory of nucleophilic attack towards <i>p</i>-benzynes by a properly oriented hydrogen atom: an approach to achieve regioselectivity.
Authors of publication	Singha, Monisha; Bhattacharya, Prabuddha; Ray, Debashis; Basak, Amit
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	23
Pages of publication	5148 - 5154
a	16.51 ± 0.05 Å
b	7.4 ± 0.02 Å
c	16.74 ± 0.05 Å
α	90°
β	96 ± 0.06°
γ	90°
Cell volume	2034 ± 10 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1201
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
267245 (current)	2021-07-05	cif/ Updating files of 7158079, 7158080, 7158081 Original log message: Adding full bibliography for 7158079--7158081.cif.	7158079.cif
265238	2021-05-15	cif/ Adding structures of 7158079, 7158080, 7158081 via cif-deposit CGI script.	7158079.cif