Crystallography Open Database

Information card for entry 1529374

Preview

Coordinates	1529374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O2 S
Calculated formula	C22 H20 N2 O2 S
SMILES	c1(ccccc1)[C@H]1C(c2ccccc2)=N[C@@H](c2ccccc2)N1S(=O)(=O)C.c1(ccccc1)[C@@H]1C(c2ccccc2)=N[C@H](c2ccccc2)N1S(=O)(=O)C
Title of publication	[3 + 2] Cycloaddition/Oxidative Aromatization Sequence via Photoredox Catalysis: One-Pot Synthesis of Oxazoles from 2H-Azirines and Aldehydes.
Authors of publication	Zeng, Ting-Ting; Xuan, Jun; Ding, Wei; Wang, Kuan; Lu, Liang-Qiu; Xiao, Wen-Jing
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4070 - 4073
a	11.5958 ± 0.0016 Å
b	12.0999 ± 0.0017 Å
c	14.031 ± 0.002 Å
α	90°
β	97.891 ± 0.002°
γ	90°
Cell volume	1950 ± 0.5 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
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	0.0693
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176428 (current)	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.	1529374.cif
154778	2015-09-06	cif/ Updating files of 1529374 Original log message: Adding full bibliography for 1529374.cif.	1529374.cif
153146	2015-08-08	cif/ Adding structures of 1529374 via cif-deposit CGI script.	1529374.cif