Information card for entry 4036631

Structure parameters

• Chemical name: (4aR, 12cS)-4,4-dimethyl-2-phenyl-4,4a,5,12c- tetrahydrobenzo[f]pyrano[3,4-c]chromene
• Formula: C24 H22 O2
• Calculated formula: C24 H22 O2
• SMILES: C1=C(OC([C@H]2COc3ccc4ccccc4c3[C@@H]12)(C)C)c1ccccc1.C1=C(OC([C@@H]2COc3ccc4ccccc4c3[C@H]12)(C)C)c1ccccc1
• Title of publication: A Base-Catalyzed, Domino Aldol/hetero-Diels-Alder Synthesis of Tricyclic Pyrano[3,4-c]chromenes in Glycerol.
• Authors of publication: Parmar, Bhagyashri D.; Sutariya, Tushar R.; Brahmbhatt, Gaurangkumar C.; Parmar, Narsidas J.; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 4955 - 4964
• a: 11.7252 ± 0.0002 Å
• b: 12.2681 ± 0.0002 Å
• c: 12.3225 ± 0.0003 Å
• α: 90°
• β: 97.388 ± 0.002°
• γ: 90°
• Cell volume: 1757.83 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No