Information card for entry 2019736

Structure parameters

• Chemical name: (±)-<i>cis</i>-Ethyl 2-sulfanylidenedecahydro-1,6-naphthyridine-6-carboxylate
• Formula: C11 H18 N2 O2 S
• Calculated formula: C11 H18 N2 O2 S
• SMILES: N1C(=S)CC[C@H]2CN(CC[C@@H]12)C(=O)OCC.N1C(=S)CC[C@@H]2CN(CC[C@H]12)C(=O)OCC
• Title of publication: Preparation and structural analysis of (±)-<i>cis</i>-ethyl 2-sulfanylidenedecahydro-1,6-naphthyridine-6-carboxylate and (±)-<i>trans</i>-ethyl 2-oxooctahydro-1<i>H</i>-pyrrolo[3,2-<i>c</i>]pyridine-5-carboxylate
• Authors of publication: Schwehm, Carolin; Lewis, William; Blake, Alexander J.; Kellam, Barrie; Stocks, Michael J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 15.06714 ± 0.00017 Å
• b: 8.30759 ± 0.00008 Å
• c: 19.5481 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2446.87 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No