Crystallography Open Database

Information card for entry 2008898

2008897 << 2008898 >> 2008899

Preview

Coordinates	2008898.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(+)-(2S,7R,9R,10S)-2-Ethenyl-4,4,7- trimethyl-3-(toluene-4-sulfonyl)perhydro-1,3-benzoxazine
Formula	C20 H29 N O3 S
Calculated formula	C20 H29 N O3 S
SMILES	S(=O)(=O)(N1[C@@H](O[C@@H]2C[C@@H](CC[C@H]2C1(C)C)C)C=C)c1ccc(cc1)C
Title of publication	(+)-(2<i>S</i>,7<i>R</i>,9<i>R</i>,10<i>S</i>)-2-Ethenyl-4,4,7-trimethyl-3-(toluene-4-sulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2<i>H</i>-1,3-benzoxazine
Authors of publication	Rochon, Fernande D.; Breau, Livain
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	9
Pages of publication	1587 - 1589
a	8.843 ± 0.003 Å
b	14.085 ± 0.005 Å
c	15.638 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1947.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.138
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections	0.099
Weighted residual factors for significantly intense reflections	0.081
Goodness-of-fit parameter for all reflections	1.046
Goodness-of-fit parameter for significantly intense reflections	1.286
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.