Information card for entry 2004609

Structure parameters

• Common name: narceine hydrochloride
• Chemical name: N,N-Dimethyl-2-[5-(2-carboxy-3,4-dimethoxybenzoylmethyl)-4-methoxy-1,3- benzodioxol-6-yl]ethylammonium Chloride (Narceine) Trihydrate
• Formula: C23 H34 Cl N O11
• Calculated formula: C23 H34 Cl N O11
• SMILES: [Cl-].O(c1c(c(C(=O)Cc2c(cc3OCOc3c2OC)CC[NH+](C)C)ccc1OC)C(=O)O)C.O.O.O
• Title of publication: Narceine Hydrochloride Trihydrate
• Authors of publication: Baggio, R.; Baggio, S.; Pardo, M. I.; Capparelli, M. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 703 - 705
• a: 11.805 ± 0.004 Å
• b: 12.428 ± 0.003 Å
• c: 10.021 ± 0.004 Å
• α: 100.89 ± 0.03°
• β: 114.89 ± 0.03°
• γ: 77.51 ± 0.03°
• Cell volume: 1294.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections: 0.1627
• Weighted residual factors for significantly intense reflections: 0.1366
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No