Information card for entry 4119716

Structure parameters

• Formula: C36 H25 N O
• Calculated formula: C36 H25 N O
• SMILES: O=C1/C(c2c(n(c3c2c2c(cc3)ccc3c2cccc3)C)C=C1)=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: 9.5395 ± 0.0013 Å
• b: 13.997 ± 0.002 Å
• c: 20.338 ± 0.004 Å
• α: 106.904 ± 0.005°
• β: 93.838 ± 0.004°
• γ: 103.923 ± 0.003°
• Cell volume: 2494.4 ± 0.7 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: 0.1079
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No