Information card for entry 8101014

Structure parameters

• Formula: C12 H14 N2 O6 S
• Calculated formula: C12 H14 N2 O6 S
• SMILES: S(=O)(=O)(N[C@@H]1O[C@H](OC=C1C)C)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N[C@H]1O[C@@H](OC=C1C)C)c1ccc(N(=O)=O)cc1
• Title of publication: Crystal structure of N-(2,5-dimethyl-4H-1,3-dioxin-4-yl)-4-nitro- benzenesulfonamide, C~12~H~14~N~2~O~6~S
• Authors of publication: Wattenbach, Carsten; Flock, Susanne; Frauenrath, Herbert; Palme-König, Rouven; Müller, Ulrich
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 3
• Pages of publication: 399 - 400
• a: 11.284 ± 0.001 Å
• b: 10.093 ± 0.001 Å
• c: 12.756 ± 0.001 Å
• α: 90°
• β: 100.2 ± 0.01°
• γ: 90°
• Cell volume: 1429.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No