Information card for entry 1505902

Structure parameters

• Formula: C25 H28 N2 O5
• Calculated formula: C25 H28 N2 O5
• SMILES: c12[nH]cc(c1ccc(c2)[C@@H]([C@@H](NC(=O)OCc1ccccc1)C(=O)OCC)C(C)C)C=O.c12[nH]cc(c1ccc(c2)[C@H]([C@H](NC(=O)OCc1ccccc1)C(=O)OCC)C(C)C)C=O
• Title of publication: Total synthesis of stephanotic acid methyl ester.
• Authors of publication: Bentley, David J.; Slawin, Alexandra M. Z.; Moody, Christopher J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 1975 - 1978
• a: 14.248 ± 0.003 Å
• b: 7.7909 ± 0.0016 Å
• c: 22.151 ± 0.005 Å
• α: 90°
• β: 108.455 ± 0.003°
• γ: 90°
• Cell volume: 2332.4 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No