Information card for entry 8107366

Structure parameters

• Common name: 3,5-diamino-benzoic-acid-methyl-ester
• Chemical name: Methyl-3,5-diaminobenzoate
• Formula: C8 H10 N2 O2
• Calculated formula: C8 H10 N2 O2
• SMILES: c1(cc(cc(c1)N)N)C(=O)OC
• Title of publication: The crystal structure of methyl 3,5-diaminobenzoate, C8H10N2O2
• Authors of publication: Gardiner, John M.; Raftery, James; Beadham, Ian G.; Azarah, Jannat N.; Abu-Foul, Mohammed Y.; Awadallah, Adel M.; Morjan, Rami Y.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 1
• Pages of publication: 109 - 110
• a: 11.0571 ± 0.0002 Å
• b: 8.1172 ± 0.0002 Å
• c: 17.608 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1580.37 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No