Crystallography Open Database

Information card for entry 1517421

Preview

Coordinates	1517421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O3 S
Calculated formula	C23 H21 N O3 S
SMILES	S(=O)(=O)(N1C=C(OCC1c1ccccc1)c1ccccc1)c1ccc(C)cc1
Title of publication	Rhodium-Catalyzed Transannulation of N-Sulfonyl-1,2,3-triazoles and Epoxides: Regioselective Synthesis of Substituted 3,4-Dihydro-2H-1,4-oxazines.
Authors of publication	Ma, Xueji; Pan, Shanfei; Wang, Hangxiang; Chen, Wanzhi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4554
a	6.387 ± 0.0002 Å
b	16.5721 ± 0.0008 Å
c	37.2128 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3938.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517421.cif
123151	2014-09-06	cif/ Updating files of 1517421 Original log message: Adding full bibliography for 1517421.cif.	1517421.cif
122422	2014-08-22	cif/ Adding structures of 1517421 via cif-deposit CGI script.	1517421.cif