Information card for entry 1552551

Structure parameters

• Chemical name: 9α-Hydroxy-4,8-dimethyl-3'-phenyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one-12-spiro-5'-isoxazole monohydrate
• Formula: C22 H27 N O6
• Calculated formula: C22 H27 N O6
• SMILES: [C@H]12[C@](CC/C=C(/[C@@H](C[C@@H]3[C@@H]1OC(=O)[C@]13CC(=NO1)c1ccccc1)O)C)(C)O2.O
• Title of publication: 9α-Hydroxy-4,8-dimethyl-3'-phenyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one-12-spiro-5'-isoxazole monohydrate
• Authors of publication: Outahar, Fatima; Hannioui, Abdellah; Rakib, El Mostapha; Akssira, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 10
• Pages of publication: x191408
• a: 9.8947 ± 0.0004 Å
• b: 10.6554 ± 0.0004 Å
• c: 19.0286 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2006.22 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0555
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes