Information card for entry 1501800

Structure parameters

• Formula: C14 H15 N O7
• Calculated formula: C14 H15 N O7
• SMILES: N1[C@H]2[C@H](O)[C@H](O)[C@@H](O)C[C@H]2c2c(C1=O)c(O)c1OCOc1c2
• Title of publication: Human cytochrome P450 liability studies of trans-dihydronarciclasine: a readily available, potent, and selective cancer cell growth inhibitor.
• Authors of publication: McNulty, James; Thorat, Amol; Vurgun, Nesrin; Nair, Jerald J.; Makaji, Emilija; Crankshaw, Denis J.; Holloway, Alison C.; Pandey, Siyaram
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 106 - 108
• a: 9.2997 ± 0.0003 Å
• b: 6.9294 ± 0.0003 Å
• c: 10.8143 ± 0.0005 Å
• α: 90°
• β: 112.279 ± 0.002°
• γ: 90°
• Cell volume: 644.86 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0317
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No