Information card for entry 7150329

Structure parameters

• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: O=N(=O)c1c2cccnc2ccc1/C=C/N(C)C
• Title of publication: Microwave assisted Leimgruber-Batcho reaction for the preparation of indoles, azaindoles and pyrroylquinolines.
• Authors of publication: Siu, Jason; Baxendale, Ian R.; Ley, Steven V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 160 - 167
• a: 10.7972 ± 0.0007 Å
• b: 11.4319 ± 0.0008 Å
• c: 11.7065 ± 0.0008 Å
• α: 105.934 ± 0.002°
• β: 112.814 ± 0.003°
• γ: 101.936 ± 0.003°
• Cell volume: 1198.09 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1476
• Residual factor for significantly intense reflections: 0.1003
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.2837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No