Information card for entry 2022835

Structure parameters

• Chemical name: 3-(Azidomethyl)benzoic acid
• Formula: C8 H7 N3 O2
• Calculated formula: C8 H7 N3 O2
• SMILES: O=C(O)c1cc(ccc1)CN=N#N
• Title of publication: Conformational polymorphism of 3-(azidomethyl)benzoic acid
• Authors of publication: Decato, Daniel; Jahnke, Michael; Berryman, Orion
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 9
• a: 3.7712 ± 0.0003 Å
• b: 6.1229 ± 0.0005 Å
• c: 34.868 ± 0.003 Å
• α: 90°
• β: 93.099 ± 0.003°
• γ: 90°
• Cell volume: 803.95 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No