Information card for entry 2022031

Structure parameters

• Formula: C17 H21 N O4
• Calculated formula: C17 H21 N O4
• SMILES: Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35)C.O
• Title of publication: TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
• Authors of publication: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 7.431 ± 0.006 Å
• b: 13.769 ± 0.009 Å
• c: 14.944 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1529 ± 2 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 25 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: 0.0178
• Residual factor for significantly intense reflections: 0.0147
• Weighted residual factors for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7185
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No