Information card for entry 1558658

Structure parameters

• Chemical name: Ethyl 10α-hydroxy-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]pentadecane-13-spiro-5'-pyrazole-3'-carboxylate
• Formula: C25 H29 Cl N2 O7
• Calculated formula: C25 H29 Cl N2 O7
• SMILES: [C@H]12[C@](CC[C@@H]3[C@]([C@@H](C[C@@H]4[C@@H]1OC(=O)[C@]14CC(C(=O)OCC)=NN1c1ccc(cc1)Cl)O)(C)O3)(C)O2
• Title of publication: Ethyl 10α-hydroxy-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]pentadecane-13-spiro-5'-pyrazole-3'-carboxylate
• Authors of publication: Outahar, Fatima; Moumou, Mohamed; Rakib, El Mostapha; Hannioui, Abdellah; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 7
• Pages of publication: x200945
• a: 9.2324 ± 0.0003 Å
• b: 11.1656 ± 0.0004 Å
• c: 23.3497 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2407.01 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes