Crystallography Open Database

Information card for entry 2241515

Preview

Coordinates	2241515.cif
Structure factors	2241515.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Methyl-<i>N</i>-{(<i>E</i>)-methyl[(3a<i>R</i>,8a<i>S</i>)-2-oxo-\ 3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl]-\ λ^4^-sulfanylidene}benzenesulfonamide
Formula	C18 H18 N2 O4 S2
Calculated formula	C18 H18 N2 O4 S2
SMILES	S(N1C(=O)O[C@H]2Cc3ccccc3[C@@H]12)(=NS(=O)(=O)c1ccc(cc1)C)C
Title of publication	Crystal structure of 4-methyl-<i>N</i>-{(<i>E</i>)-methyl[(3a<i>R</i>,8a<i>S</i>)-2-oxo-3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl]-λ^4^-sulfanylidene}benzenesulfonamide
Authors of publication	Pereira, Patrícia A.; Noll, Bruce C.; Oliver, Allen G.; Silveira, Gustavo P.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	o1097 - o1098
a	6.8841 ± 0.0001 Å
b	12.2326 ± 0.0002 Å
c	20.1911 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1700.3 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181916 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15.	2241515.cif 2241515.hkl
174768	2016-01-22	cif/ hkl/ Adding structures of 2241515 via cif-deposit CGI script.	2241515.cif 2241515.hkl