Information card for entry 2019737

Structure parameters

• Formula: C10 H16 N2 O3
• Calculated formula: C10 H16 N2 O3
• 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: 8.5204 ± 0.0006 Å
• b: 6.4089 ± 0.0004 Å
• c: 19.5921 ± 0.0016 Å
• α: 90°
• β: 96.381 ± 0.008°
• γ: 90°
• Cell volume: 1063.23 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes