Information card for entry 1519525

Structure parameters

• Formula: C15 H13 N3 O2
• Calculated formula: C15 H13 N3 O2
• SMILES: c12ccccc1nc(NC)n2C(=O)Oc1ccccc1
• Title of publication: C15H13N3O2
• Authors of publication: Jones, Ray C.F.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 939
• a: 6.6845 ± 0.0003 Å
• b: 8.8858 ± 0.0005 Å
• c: 11.3118 ± 0.0006 Å
• α: 103.531 ± 0.002°
• β: 103.033 ± 0.003°
• γ: 93.107 ± 0.003°
• Cell volume: 632.34 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No