Crystallography Open Database

Information card for entry 2008395

2008394 << 2008395 >> 2008396

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Coordinates	2008395.cif
Original IUCr paper	HTML

Structure parameters

Common name	N-Pentenoyl Sultam
Chemical name	3H-3aR,6S,7aS-8,8-Dimethyl-N-[(3S)-3,4-dimethylpent-4-enoyl]-2,2- dioxo-3a-6-methano-4,5,6,7-tetrahydro-2,1-benzisothiazole
Formula	C17 H27 N O3 S
Calculated formula	C17 H27 N O3 S
SMILES	N1(S(=O)(=O)C[C@@]23CC[C@@H](C[C@H]12)C3(C)C)C(=O)C[C@H](C)C(=C)C
Title of publication	Absolute structure of an <i>N</i>-pentenoyl benzisothiazole
Authors of publication	Hughes, Andrew B.; Mackay, Maureen F.; McCaffrey, Narelle L.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	4
Pages of publication	610 - 612
a	7.922 ± 0.002 Å
b	8.198 ± 0.002 Å
c	26.58 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1726.2 ± 0.7 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	0.054
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections	0.152
Weighted residual factors for significantly intense reflections	0.144
Goodness-of-fit parameter for all reflections	1.055
Goodness-of-fit parameter for significantly intense reflections	1.047
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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