Information card for entry 1549381

Structure parameters

• Chemical name: 5'-Nitro-1,4-dihydrospiro[3,1-benzoxazine-2,3'-indolin]-2'-one
• Formula: C15 H11 N3 O4
• Calculated formula: C15 H11 N3 O4
• SMILES: C1(=O)C2(c3c(ccc(c3)N(=O)=O)N1)OCc1ccccc1N2
• Title of publication: 5'-Nitro-1,4-dihydrospiro[3,1-benzoxazine-2,3'-indolin]-2'-one
• Authors of publication: AaminaNaaz, Y.; Kamalraja, Jayabal; Perumal, Paramasivam T.; SubbiahPandi, A.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: x180664
• a: 12.8698 ± 0.0006 Å
• b: 8.1365 ± 0.0003 Å
• c: 13.0309 ± 0.0006 Å
• α: 90°
• β: 107.275 ± 0.005°
• γ: 90°
• Cell volume: 1302.98 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes