Information card for entry 7200864

Structure parameters

• Chemical name: HG864A 2-(3-methoxyphenyl)-5-methyl-tetrazolone
• Formula: C9 H10 N4 O2
• Calculated formula: C9 H10 N4 O2
• SMILES: n1(nnn(c1=O)C)c1cc(OC)ccc1
• Title of publication: Intermolecular interactions in the crystal structures of substituted tetrazolones
• Authors of publication: Rayat, Sundeep; Alawode, Olajide; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1892
• a: 8.8329 ± 0.0005 Å
• b: 13.1354 ± 0.0008 Å
• c: 16.0027 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1856.69 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No