Information card for entry 1506036

Structure parameters

• Common name: 06013
• Formula: C23 H27 N O8
• Calculated formula: C23 H27 N O8
• SMILES: O=C1OCC2=C1CC[C@H](N2Cc1ccccc1)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C
• Title of publication: Torquoselective 6pi-electron electrocyclic ring closure of 1-azatrienes containing acyclic chirality at the C-terminus.
• Authors of publication: Sydorenko, Nadiya; Hsung, Richard P.; Vera, Eymi L.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2611 - 2614
• a: 8.5273 ± 0.0007 Å
• b: 12.8564 ± 0.001 Å
• c: 20.441 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2241 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No