Information card for entry 8100796

Structure parameters

• Formula: C12 H16 N2 O S
• Calculated formula: C12 H16 N2 O S
• SMILES: S1C(CC(N(c2ccccc12)N=O)C)(C)C
• Title of publication: Crystal structure of N-nitroso-2,3,4,5-tetrahydro-2,2,4-trimethyl- 1,5-benzothiazepine, C~12~H~16~N~2~OS
• Authors of publication: Laavanya, Parthasarathi; Panchanatheswaran, Krishnaswamy; Muthukumar, Manivannan; Jeyaraman, Ramasubbu; Krause Bauer, Jeanette A
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 605 - 606
• a: 31.342 ± 0.005 Å
• b: 6.9265 ± 0.0013 Å
• c: 12.322 ± 0.002 Å
• α: 90 ± 0.004°
• β: 110.741 ± 0.004°
• γ: 90 ± 0.004°
• Cell volume: 2501.7 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No