Information card for entry 4119715

Structure parameters

• Formula: C40 H31 N O3
• Calculated formula: C40 H31 N O3
• SMILES: O=C1/C(c2c(C=C1)ccc1c2c2c(n(c3c2cccc3)C(=O)OC(C)(C)C)cc1)=C/C=C(c1ccccc1)c1ccccc1
• Title of publication: Helicity as a Steric Force: Stabilization and Helicity-Dependent Reversion of Coloredo-Quinonoid Intermediates of Helical Chromenes
• Authors of publication: Jarugu Narasimha Moorthy; Susovan Mandal; Arindam Mukhopadhyay; Subhas Samanta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6872 - 6884
• a: 11.453 Å
• b: 12.028 Å
• c: 12.075 Å
• α: 109.53°
• β: 92.74°
• γ: 107.56°
• Cell volume: 1474.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No