Information card for entry 4119712

Structure parameters

• Formula: C36 H25 N O
• Calculated formula: C36 H25 N O
• SMILES: O1C(C=Cc2c1ccc1c2c2c(cc1)ccc1n(c3c(c21)cccc3)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: 11.9435 ± 0.0014 Å
• b: 8.7154 ± 0.001 Å
• c: 23.517 ± 0.003 Å
• α: 90°
• β: 93.732 ± 0.002°
• γ: 90°
• Cell volume: 2442.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No