Information card for entry 4033876

Structure parameters

• Formula: C28 H14 O4
• Calculated formula: C28 H14 O4
• SMILES: O=c1oc2c(cc1)c1c(cc2)ccc2c1c1c(cc2)ccc2c1cc1oc(=O)ccc1c2
• 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: 11.4487 ± 0.001 Å
• b: 7.2437 ± 0.0006 Å
• c: 22.218 ± 0.002 Å
• α: 90°
• β: 95.522 ± 0.003°
• γ: 90°
• Cell volume: 1834 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1848
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No