Information card for entry 2217410

Structure parameters

• Chemical name: <i>cis</i>-(9<i>S</i>,10<i>S</i>)-Methyl 1-propyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylate
• Formula: C16 H20 N2 O2
• Calculated formula: C16 H20 N2 O2
• SMILES: c12ccccc1c1c([C@H](CCC)N[C@@H](C1)C(=O)OC)[nH]2
• Title of publication: <i>cis</i>-(9<i>S</i>,10<i>S</i>)-Methyl 1-propyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylate
• Authors of publication: Alam, Samina; Hasan, Mashooda; Saeed, Sadaf; Fischer, Andreas; Khan, Naeema
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o361 - o361
• a: 9.341 ± 0.0011 Å
• b: 9.341 ± 0.0011 Å
• c: 36.125 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3152.1 ± 0.7 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes