Information card for entry 4033953

Structure parameters

• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: O=C1N(c2ccccc2)[C@]2(NC(=O)c3ccccc23)CC1=C
• Title of publication: Divergent Synthesis of Methylene Lactone- and Methylene Lactam-Based Spiro Compounds: Utility of Amido-Functionalized γ-Hydroxylactam as a Precursor for Cytotoxic <i>N</i>,<i>O</i>- and <i>N</i>,<i>N</i>-Spiro Compounds.
• Authors of publication: Sengoku, Tetsuya; Shirai, Anna; Takano, Ayaka; Inuzuka, Toshiyasu; Sakamoto, Masami; Takahashi, Masaki; Yoda, Hidemi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12532 - 12541
• a: 9.0692 ± 0.0009 Å
• b: 9.9319 ± 0.0008 Å
• c: 15.9479 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.5 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No