Information card for entry 4021764

Structure parameters

• Formula: C9 H13 N O
• Calculated formula: C9 H13 N O
• SMILES: O=C1N[C@@H](C)C=C2[C@H]1CCC2
• Title of publication: Stereoselective Synthesis of (Z)-Alkene-Containing Proline Dipeptide Mimetics
• Authors of publication: Yoshikazu Sasaki; Ayumu Niida; Takashi Tsuji; Akira Shigenaga; Nobutaka Fujii; Akira Otaka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4969 - 4979
• a: 5.209 ± 0.001 Å
• b: 8.188 ± 0.002 Å
• c: 18.667 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 796.1 ± 0.4 ų
• Cell temperature: 93.1 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: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No