Information card for entry 4033956

Structure parameters

• Formula: C16 H22 B N O3
• Calculated formula: C16 H22 B N O3
• SMILES: B1(CC(=C)C(=O)Nc2ccc(cc2)C)OCC(CO1)(C)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: 14.8806 ± 0.0019 Å
• b: 10.6387 ± 0.0014 Å
• c: 10.1915 ± 0.0013 Å
• α: 90°
• β: 97.091 ± 0.002°
• γ: 90°
• Cell volume: 1601.1 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No