Information card for entry 4516034

Structure parameters

• Formula: C21 H20 Cl N3 O5
• Calculated formula: C21 H20 Cl N3 O5
• SMILES: [O-]C(=O)/C=C\C(=O)O.O1c2c(N=C(N3CC[NH2+]CC3)c3cc(ccc13)Cl)cccc2
• Title of publication: Salts of Amoxapine with Improved Solubility for Enhanced Pharmaceutical Applicability.
• Authors of publication: Joshi, Mayank; Roy Choudhury, Angshuman
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 2406 - 2416
• a: 20.5724 ± 0.0006 Å
• b: 9.8586 ± 0.0003 Å
• c: 9.7866 ± 0.0003 Å
• α: 90°
• β: 97.143 ± 0.003°
• γ: 90°
• Cell volume: 1969.47 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0997
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No