Information card for entry 2004838

Structure parameters

• Formula: C13 H20 N2 S2
• Calculated formula: C13 H20 N2 S2
• SMILES: N#C[C@H]1CCCN2[C@H]1C1(CCC2)SCCCS1
• Title of publication: (9<i>S</i>,9a<i>R</i>)-1,3,4,6,7,8,9,9a-Octahydro-2<i>H</i>-quinolizine-1-spiro-2'-(1',3'-dithiane)-9-carbonitrile
• Authors of publication: Hussain, Z.; Fleming, F. F.; Norman, R. E.; Chang, S.-C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1296 - 1298
• a: 8.366 ± 0.001 Å
• b: 23.193 ± 0.002 Å
• c: 6.854 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1329.9 ± 0.3 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 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 significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0278
• Goodness-of-fit parameter for significantly intense reflections: 1.646
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No