Information card for entry 1563941

Structure parameters

• Chemical name: Rac-4c-Butyl-4c,11-dihydro-10H-azuleno[1',2':1,2]indeno[5,6-d][1,3]dioxol-10-one
• Formula: C22 H20 O3
• Calculated formula: C22 H20 O3
• SMILES: O1c2cc3c(cc2OC1)C1=C(C(=O)C2=CC=CC=CC12CCCC)C3
• Title of publication: Discovery of a Photochemical Cascade Process by Flow-Based Interception of Isomerising Alkenes
• Authors of publication: Di Filippo, Mara; Trujillo, Cristina; Sánchez-Sanz, Goar; Batsanov, Andrei Stepanovich; Baumann, Marcus
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.8756 ± 0.0002 Å
• b: 8.8807 ± 0.0002 Å
• c: 14.0693 ± 0.0003 Å
• α: 84.736 ± 0.001°
• β: 86.7728 ± 0.0011°
• γ: 81.7271 ± 0.001°
• Cell volume: 845.74 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No