Information card for entry 7216877

Structure parameters

• Formula: C13 H18 N2 O
• Calculated formula: C13 H18 N2 O
• SMILES: O=C1NCCCCN[C@@H](C1)c1ccccc1
• Title of publication: Conjugate addition of 6-membered hydrazine to chiral tert-butyl (E)-2-(p-tolylsulfinyl)cinnamates. Synthesis of (S)-celacinnine
• Authors of publication: Matsuyama, Haruo; Itoh, Nobuhiro; Matsumoto, Aoi; Ohira, Nahoko; Hara, Kenji; Yoshida, Masato; Iyoda, Masahiko
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 2924
• a: 6.794 ± 0.005 Å
• b: 8.125 ± 0.006 Å
• c: 11.675 ± 0.004 Å
• α: 90°
• β: 103.6 ± 0.04°
• γ: 90°
• Cell volume: 626.4 ± 0.7 ų
• Cell temperature: 296.2 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: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No