Information card for entry 8102010

Structure parameters

• Chemical name: 4-butyl-6-nitro-2H-1,4-benzothiazin-3-one
• Formula: C12 H14 N2 O3 S
• Calculated formula: C12 H14 N2 O3 S
• SMILES: S1c2ccc(N(=O)=O)cc2N(C(=O)C1)CCCC
• Title of publication: Crystal structure of 4-butyl-6-nitro-2H-1,4-benzothiazin-3-one, C~12~H~14~N~2~O~3~S
• Authors of publication: De Simone, C. A.; Guarda, V. L. M.; Galdino, S. L.; Pitta, I. R.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 357 - 358
• a: 8.542 ± 0.002 Å
• b: 11.643 ± 0.001 Å
• c: 13.658 ± 0.002 Å
• α: 90°
• β: 107.95 ± 0.01°
• γ: 90°
• Cell volume: 1292.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No