Information card for entry 4033877

Structure parameters

• Formula: C28 H14 O4
• Calculated formula: C28 H14 O4
• SMILES: o1c(=O)ccc2c1c1c(cc2)ccc2c1c1c(cc2)ccc2c1c1oc(=O)ccc1cc2
• Title of publication: Coumarin-Annelated Regioisomeric Heptahelicenes: Influence of Helicity on Excited-State Properties and Chiroptical Properties.
• Authors of publication: Mukhopadhyay, Arindam; Jana, Kanyashree; Hossen, Tousif; Sahu, Kalyanasis; Moorthy, Jarugu Narasimha
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10658 - 10668
• a: 12.278 ± 0.003 Å
• b: 10.77 ± 0.002 Å
• c: 15.154 ± 0.004 Å
• α: 90°
• β: 111.644 ± 0.008°
• γ: 90°
• Cell volume: 1862.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0977
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No