Information card for entry 1503336

Structure parameters

• Common name: 10127a
• Formula: C21 H18 Br N O2
• Calculated formula: C21 H18 Br N O2
• SMILES: BrC1=C(N2C(=O)OC[C@H]2c2ccccc2)C=C[C@H](C1)c1ccccc1
• Title of publication: Stereoselective 6π-electron electrocyclic ring closures of 2-halo-amidotrienes via a remote 1,6-asymmetric induction.
• Authors of publication: Hayashi, Ryuji; Walton, Mary C.; Hsung, Richard P.; Schwab, John H.; Yu, Xueliang
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 5768 - 5771
• a: 9.5081 ± 0.0007 Å
• b: 9.5081 ± 0.0007 Å
• c: 17.135 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1341.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No