Information card for entry 1505915

Structure parameters

• Formula: C40 H53 N O4
• Calculated formula: C40 H53 N O4
• SMILES: [C@@]1([C@H](CC[C@]2([C@H]1CC[C@H]([C@@]2(c1cc2cc3C4=CC(C)(C)OC([C@H]4Cc3cc2[nH]1)(C)C)C)CO)C)O)(COCc1ccccc1)C
• Title of publication: Indole diterpenoid synthetic studies. Construction of the heptacyclic core of (-)-nodulisporic acid D.
• Authors of publication: Smith, 3rd, Amos B; Davulcu, Akin H.; Kürti, Laszló
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1669 - 1672
• a: 9.9905 ± 0.0011 Å
• b: 10.8313 ± 0.0012 Å
• c: 16.1426 ± 0.0019 Å
• α: 90°
• β: 99.003 ± 0.003°
• γ: 90°
• Cell volume: 1725.3 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No