Information card for entry 7151807

Structure parameters

• Formula: C14 H13 N5 O
• Calculated formula: C14 H13 N5 O
• SMILES: n1(nnnc1Nc1c(OC)cccc1)c1ccccc1
• Title of publication: Tandem regioselective synthesis of tetrazoles and related heterocycles using iodine.
• Authors of publication: Yella, Ramesh; Khatun, Nilufa; Rout, Saroj Kumar; Patel, Bhisma K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3235 - 3245
• a: 10.836 ± 0.0004 Å
• b: 16.3772 ± 0.0006 Å
• c: 7.6105 ± 0.0003 Å
• α: 90°
• β: 107.28 ± 0.002°
• γ: 90°
• Cell volume: 1289.63 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No