Information card for entry 2242435

Structure parameters

• Chemical name: (-)-(5<i>R</i>,7<i>R</i>,8<i>S</i>,9<i>R</i>,10<i>S</i>)-8-Methyl-7-[(5<i>R</i>)-3-methyl-2-oxooxolan-3-en-5-yl]-1-aza-6-oxatricyclo[8.3.0.0^5,9^]tridecan-13-one monohydrate
• Formula: C17 H25 N O5
• Calculated formula: C17 H25 N O5
• SMILES: N12CCC[C@H]3O[C@H]([C@H]([C@@H]3[C@@H]1CCC2=O)C)[C@@H]1OC(=O)C(=C1)C.O
• Title of publication: Crystal structure of ({-})-(5<i>R</i>,7<i>R</i>,8<i>S</i>,9<i>R</i>,10<i>S</i>)-8-methyl-7-[(5<i>R</i>)-3-methyl-2-oxooxolan-3-en-5-yl]-1-aza-6-oxatricyclo[8.3.0.0^5,9^]tridecan-13-one monohydrate
• Authors of publication: Oishi, Takeshi; Yoritate, Makoto; Sato, Takaaki; Chida, Noritaka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 555 - 558
• a: 6.618 ± 0.0003 Å
• b: 7.1197 ± 0.0003 Å
• c: 34.7351 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1636.65 ± 0.12 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0355
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes