Information card for entry 7205758

Structure parameters

• Formula: C21 H23 N3 O4
• Calculated formula: C21 H23 N3 O4
• SMILES: c1ccc2Cc3ccccc3[C@H]3C[NH+](CCN3c2n1)C.C(=O)(/C=C\C(=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: 8.93 ± 0.003 Å
• b: 9.877 ± 0.003 Å
• c: 22.497 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1984.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No