Information card for entry 2006245

Structure parameters

• Chemical name: 1-methylbenzothiazolinospiro-2,3'-(2'-methyl-[3H]naphth[2,1-b][1,4]oxazine)
• Formula: C20 H16 N2 O S
• Calculated formula: C20 H16 N2 O S
• SMILES: S1c2ccccc2N(C21C(=Nc1c3ccccc3ccc1O2)C)C
• Title of publication: 1-Methylbenzothiazolinospiro-2,3'-(2-methyl[3<i>H</i>]phenanthr[9,10-<i>b</i>][1,4]oxazine) and 1-Methylbenzothiazolinospiro-2,3'-(2'-methyl[3<i>H</i>]naphth[2,1-<i>b</i>][1,4]oxazine)
• Authors of publication: Xiaodong Sun; Yongchao Liang; Meigong Fan; Edward T. Knobbe; Elizabeth M. Holt
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 820 - 823
• a: 10.237 ± 0.003 Å
• b: 13.364 ± 0.007 Å
• c: 12.296 ± 0.007 Å
• α: 90°
• β: 102.16 ± 0.03°
• γ: 90°
• Cell volume: 1644.4 ± 1.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0541
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No