Information card for entry 2018898

Structure parameters

• Common name: Bis(frovatriptan) succinate trihydrate
• Chemical name: Bis[(<i>R</i>)-(+)-6-carbamoyl-<i>N</i>-methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-aminium] succinate trihydrate
• Formula: C32 H46 N6 O9
• Calculated formula: C32 H46 N6 O9
• SMILES: c12C[C@@H](CCc1[nH]c1ccc(cc21)C(=O)N)[NH2+]C.c12C[C@@H](CCc1[nH]c1ccc(cc21)C(=O)N)[NH2+]C.C(=O)(CCC(=O)[O-])[O-].O.O.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: 8.7239 ± 0.0011 Å
• b: 18.662 ± 0.002 Å
• c: 10.127 ± 0.0013 Å
• α: 90°
• β: 96.098 ± 0.002°
• γ: 90°
• Cell volume: 1639.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes