Information card for entry 2233317

Structure parameters

• Common name: kallolide A acetate pyrazoline
• Chemical name: 7-methyl-16-oxo-4,10-bis(prop-1-en-2-yl)-17,18-dioxa-14,15- diazatetracyclo[9.4.2.1^6,9^.0^1,12^]octadeca-6,8,14-trien-5-yl acetate
• Formula: C23 H28 N2 O5
• Calculated formula: C23 H28 N2 O5
• SMILES: o1c2[C@@H](OC(=O)C)[C@@H](CC[C@]34[C@H]([C@@H](OC3=O)[C@H](c1cc2C)C(=C)C)CN=N4)C(=C)C
• Title of publication: Kallolide A acetate pyrazoline
• Authors of publication: Rodríguez-Escudero, Idaliz; Marrero, Jeffrey; Rodríguez, Abimael D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o41 - o42
• a: 10.593 ± 0.006 Å
• b: 12.426 ± 0.007 Å
• c: 17.099 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes