Crystallography Open Database

Information card for entry 1540414

Preview

Coordinates	1540414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Br N2 O2 S Se
Calculated formula	C22 H23 Br N2 O2 S Se
SMILES	Brc1ccc(C2N(/C([Se]C=2C)=N/c2ccccc2)[C@H](C(=O)OC)CCSC)cc1
Title of publication	Regioselective one-pot three component synthesis of chiral 2-iminoselenazolines under sonication
Authors of publication	Chang, Wong-Jin; Kulkarni, Manohar V.; Sun, Chung-Ming
Journal of publication	RSC Advances
Year of publication	2015
Journal volume	5
Journal issue	118
Pages of publication	97113 - 97120
a	11.244 ± 0.002 Å
b	7.6728 ± 0.0014 Å
c	12.837 ± 0.002 Å
α	90°
β	98.983 ± 0.004°
γ	90°
Cell volume	1093.9 ± 0.3 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	0.0201
Residual factor for significantly intense reflections	0.0177
Weighted residual factors for significantly intense reflections	0.0381
Weighted residual factors for all reflections included in the refinement	0.0386
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1540414.cif
169708	2015-10-23	cif/ Adding structures of 1540412, 1540413, 1540414, 1540415 via cif-deposit CGI script.	1540414.cif