Information card for entry 1563940

Structure parameters

• Chemical name: Rac-(2aR,4aR,11aR)-4a-butyl-4a,10-dihydrocyclobuta[3a',4']pentaleno- [1',2':1,2]indeno[5,6-d][1,3]dioxol-11(2aH)-one
• Formula: C22 H20 O3
• Calculated formula: C22 H20 O3
• SMILES: O=C1[C@]23C=C[C@H]2C=C[C@@]3(C2=C1Cc1c2cc2OCOc2c1)CCCC.O=C1[C@@]23C=C[C@@H]2C=C[C@]3(C2=C1Cc1c2cc2OCOc2c1)CCCC
• 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: 6.7532 ± 0.0002 Å
• b: 9.4136 ± 0.0003 Å
• c: 14.1529 ± 0.0004 Å
• α: 109.249 ± 0.0011°
• β: 93.9771 ± 0.0013°
• γ: 92.7275 ± 0.0013°
• Cell volume: 845.01 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0603
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No