Information card for entry 4519240

Structure parameters

• Chemical name: Cromin
• Formula: C22 H18 O
• Calculated formula: C22 H18 O
• SMILES: O1c2c(c3c(cccc3)cc2)C=C2C1(C)c1c(CC2)cccc1
• Title of publication: Pd-Catalyzed Formal [3 + 3] Heteroannulation of Allylic gem-Diacetates: Synthesis of Chromene-Based Natural Products and Exploration of Photochromic Properties
• Authors of publication: Kumar, Prashant; Kumar, Pravesh; Venkataramani, Sugumar; Ramasastry, S. S. V.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 963 - 970
• a: 11.7358 ± 0.0018 Å
• b: 10.5737 ± 0.0011 Å
• c: 13.773 ± 0.002 Å
• α: 90°
• β: 114.81 ± 0.018°
• γ: 90°
• Cell volume: 1551.4 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0625
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No