Information card for entry 2210012

Structure parameters

• Common name: 2-Amino-5-methoxycarbonyltropone
• Chemical name: Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: O=c1c(N)ccc(cc1)C(=O)OC
• Title of publication: Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
• Authors of publication: Kubo, Kanji; Matsumoto, Taisuke; Hashimoto, Masashi; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3584 - o3586
• a: 11.113 ± 0.003 Å
• b: 9.084 ± 0.003 Å
• c: 16.059 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1621.2 ± 0.8 ų
• Cell temperature: 153.1 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 significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes