Information card for entry 1503804

Structure parameters

• Formula: C15 H18 N4 O3
• Calculated formula: C15 H18 N4 O3
• SMILES: C1(=O)[C@H](CC[C@H]2c3c(CCN12)cc(cc3OC)OC)N=N#N
• Title of publication: Enantioselective synthesis of schulzeines B and C via a beta-lactone-derived surrogate for bishomoserine aldehyde.
• Authors of publication: Liu, Gang; Romo, Daniel
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1143 - 1146
• a: 7.6675 ± 0.0003 Å
• b: 9.3748 ± 0.0003 Å
• c: 10.1892 ± 0.0004 Å
• α: 90°
• β: 95.618 ± 0.002°
• γ: 90°
• Cell volume: 728.89 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No