Information card for entry 4501827

Structure parameters

• Common name: (5R,12S)-5,7,7,12,14,14-hexamethyl-4,11-diaza- 1,8-diazoniacyclotetradecane bis(mefenamate) dihydrate
• Chemical name: (5R,12S)-5,7,7,12,14,14-hexamethyl-4,11-diaza- 1,8-diazoniacyclotetradecane bis{2-[(2,3-dimethylphenyl) amino]benzoate} dihydrate
• Formula: C46 H70 N6 O6
• Calculated formula: C46 H70 N6 O6
• SMILES: c1(ccccc1Nc1c(c(ccc1)C)C)C(=O)[O-].[NH2+]1[C@@H](CC(NCC[NH2+][C@H](CC(NCC1)(C)C)C)(C)C)C.O.c1(ccccc1Nc1c(c(ccc1)C)C)C(=O)[O-].O
• Title of publication: Persistent CH···π Interactions in Mefenamic Acid Complexes with Cyclic and Acyclic Amines
• Authors of publication: Fonari, Marina S.; Ganin, Eduard V.; Vologzhanina, Anna V.; Antipin, Mikhail Yu.; Kravtsov, Victor Ch.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3647
• a: 8.5654 ± 0.0014 Å
• b: 8.7181 ± 0.0014 Å
• c: 16.02 ± 0.003 Å
• α: 102.383 ± 0.003°
• β: 91.415 ± 0.003°
• γ: 112.494 ± 0.003°
• Cell volume: 1072 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No