Information card for entry 2202165

Structure parameters

• Chemical name: 7-nitro-1,2,3a,4-tetrahydrobenzo[b][1,3] oxazolo [3,2-d] oxazine.
• Formula: C10 H10 N2 O4
• Calculated formula: C10 H10 N2 O4
• SMILES: O=N(=O)c1ccc2N3C(OCC3)COc2c1
• Title of publication: 7-Nitro-1,2,3a,4-tetrahydrobenzo[<i>b</i>][1,3]oxazolo[3,2-<i>d</i>]oxazine: a new heterocycle
• Authors of publication: S. Vishnu Vardhan Reddy; A. Sivalakshmi Devi; K. Vyas; V. Venugopal Rao; Y. Koteswar Rao; A. Venkateswarlu; P. K. Dubey
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o360 - o362
• a: 12.164 ± 0.002 Å
• b: 22.079 ± 0.004 Å
• c: 7.373 ± 0.002 Å
• α: 90°
• β: 100.86 ± 0.02°
• γ: 90°
• Cell volume: 1944.7 ± 0.7 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections: 1.883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.978
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes