Information card for entry 4119713

Structure parameters

• Formula: C36 H25 N O
• Calculated formula: C36 H25 N O
• SMILES: O1c2c(C=CC1(c1ccccc1)c1ccccc1)c1c(n(c3c1c1c(cc3)ccc3c1cccc3)C)cc2
• 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: 9.4408 ± 0.0016 Å
• b: 15.402 ± 0.003 Å
• c: 34.191 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4971.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No