Information card for entry 1504668

Structure parameters

• Common name: p-nitrobenzoyl ester
• Formula: C30 H39 N O8
• Calculated formula: C30 H39 N O8
• SMILES: O[C@@]1(C(=C)C)[C@@H](COC(=O)c2ccc(N(=O)=O)cc2)[C@@]([C@@](OCOC)(CC1)C)(CCOCc1ccccc1)C
• Title of publication: Enantioselective synthesis of iridal, the parent molecule of the iridal triterpenoid class.
• Authors of publication: Corbu, Andrei; Aquino, Maurizio; Pratap, T. V.; Retailleau, Pascal; Arseniyadis, Siméon
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1787 - 1790
• a: 7.302 ± 0.002 Å
• b: 11.179 ± 0.003 Å
• c: 35.809 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2923.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No