Information card for entry 8101499

Structure parameters

• Common name: 10,11-didehydroquincorine
• Formula: C10 H15 N O
• Calculated formula: C10 H15 N O
• SMILES: OC[C@H]1N2C[C@@H]([C@H](C1)CC2)C#C
• Title of publication: Crystal structure of (1S,2S,4S,5R)-2-hydroxymethyl-5-ethynyl-1-azabicyclo [2.2.2]octane, (HOCH2)(HC2)(C7H11N)
• Authors of publication: Wartchow, R.; Schrake, O.; Braje, W. M.; Hoffmann, H.M.R.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 2
• Pages of publication: 285 - 286
• a: 7.017 ± 0.002 Å
• b: 6.989 ± 0.001 Å
• c: 9.648 ± 0.002 Å
• α: 90°
• β: 93.26 ± 0.02°
• γ: 90°
• Cell volume: 472.4 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.039
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No