Information card for entry 7205759

Structure parameters

• Formula: C20 H23 N3 O4
• Calculated formula: C20 H23 N3 O4
• SMILES: c1ccc2Cc3ccccc3C3C[NH+](CCN3c2n1)C.C(=O)(CC(=O)O)[O-]
• Title of publication: Crystal structures of mirtazapine molecular salts
• Authors of publication: Sarma, Bipul; Thakuria, Ranjit; Nath, Naba K.; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3232
• a: 10.3222 ± 0.0016 Å
• b: 10.7865 ± 0.0017 Å
• c: 10.8589 ± 0.0017 Å
• α: 111.053 ± 0.002°
• β: 115.931 ± 0.002°
• γ: 99.711 ± 0.002°
• Cell volume: 935.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No