Information card for entry 2018896

Structure parameters

• Common name: Frovatriptan acetate
• Chemical name: (±)-6-Carbamoyl-<i>N</i>-methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-aminium acetate
• Formula: C16 H21 N3 O3
• Calculated formula: C16 H21 N3 O3
• SMILES: c12CC(CCc1[nH]c1ccc(cc21)C(=O)N)[NH2+]C.C(=O)(C)[O-]
• Title of publication: Frovatriptan salts of aliphatic carboxylic acids
• Authors of publication: Ravikumar, Krishnan; Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Hariharakrishnan, Venkatasubramanian; Rao, Bandi Venugopal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 428 - 435
• a: 11.2397 ± 0.0008 Å
• b: 16.7124 ± 0.0013 Å
• c: 8.6528 ± 0.0006 Å
• α: 90°
• β: 96.15 ± 0.001°
• γ: 90°
• Cell volume: 1616 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes