Crystallography Open Database

Information card for entry 1540413

Preview

Coordinates	1540413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 N2 O3 Se
Calculated formula	C31 H28 N2 O3 Se
SMILES	[Se]1C(=N\c2ccccc2)/N([C@H](C(=O)OC)Cc2ccccc2)[C@](O)(c2ccccc2)[C@H]1c1ccccc1
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	8.6504 ± 0.0003 Å
b	9.7776 ± 0.0004 Å
c	16.3783 ± 0.0006 Å
α	90°
β	98.688 ± 0.002°
γ	90°
Cell volume	1369.38 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1540413.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540413.cif
169708	2015-10-23	cif/ Adding structures of 1540412, 1540413, 1540414, 1540415 via cif-deposit CGI script.	1540413.cif