Information card for entry 7205756

Structure parameters

• Formula: C17 H27 Cl2 N3 O3
• Calculated formula: C17 H27 Cl2 N3 O3
• SMILES: c1ccc2Cc3ccccc3C3C[NH+](CCN3c2[nH+]1)C.[Cl-].[Cl-].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: 8.539 ± 0.003 Å
• b: 13.703 ± 0.004 Å
• c: 17.468 ± 0.005 Å
• α: 90°
• β: 103.311 ± 0.005°
• γ: 90°
• Cell volume: 1989 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No