Information card for entry 2007115

Structure parameters

• Common name: Ambroxol Theophylline-7-Acetate Salt Monohydrate
• Chemical name: Cyclohexanol-4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-trans -mono(1,2,3,6-tetrahydro-1,3-dimethyl-2,6,dioxo-7H-purine-7-acetate) (salt)
• Formula: C22 H30 Br2 N6 O6
• Calculated formula: C22 H30 Br2 N6 O6
• SMILES: c1(c(cc(cc1C[NH2+]C1CCC(CC1)O)Br)Br)N.N1(C(=O)N(C(=O)c2c1ncn2CC(=O)[O-])C)C.O
• Title of publication: Ambroxol Theophylline-7-acetate Salt Monohydrate
• Authors of publication: Giuseppetti, Giuseppe; Mazzi, Fiorenzo; Tadini, Carla; Giordano, Ferdinando; Bettinetti, Giampiero; Sorrenti, Milena; Gazzaniga, Andrea
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 407 - 410
• a: 22.935 ± 0.004 Å
• b: 27.125 ± 0.003 Å
• c: 8.332 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5183.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for all reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections: 1.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.317
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No