Information card for entry 7157450

Structure parameters

• Formula: C25 H18 O3
• Calculated formula: C25 H18 O3
• SMILES: O1C(=C)[C@@H]2[C@H](c3ccccc13)C2(C(=O)c1ccccc1)C(=O)c1ccccc1.O1C(=C)[C@H]2[C@@H](c3ccccc13)C2(C(=O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Synthesis of methylene cyclopropane-fused chromenes and dihydroquinolines by sequential [4 + 2]- and [1 + 2]-annulation.
• Authors of publication: Lu, Tianyu; Zhang, Xuange; Miao, Zhiwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 3303 - 3311
• a: 9.5548 ± 0.0019 Å
• b: 10.071 ± 0.002 Å
• c: 10.634 ± 0.002 Å
• α: 100.86 ± 0.03°
• β: 104.43 ± 0.03°
• γ: 105.69 ± 0.03°
• Cell volume: 917.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0779
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No