Information card for entry 7219554

Structure parameters

• Chemical name: 1,12b-dimethyl-3-phenyl 3,4a,5,6,7,7a,7b,12b octahydrochromeno[4',3',2':4,5]chromeno[2,3-c]pyrazole
• Formula: C24 H24 N2 O2
• Calculated formula: C24 H24 N2 O2
• SMILES: O1c2n(nc(c2[C@@]2(c3c(O[C@@H]4[C@@H]2[C@@H]1CCC4)cccc3)C)C)c1ccccc1.O1c2n(nc(c2[C@]2(c3c(O[C@H]4[C@H]2[C@H]1CCC4)cccc3)C)C)c1ccccc1
• Title of publication: A domino synthetic approach for some new, angular pyrazol‒ and isoxazol‒heterocycles using [DBU][Ac] as an effective reaction medium
• Authors of publication: Sutariya, Tushar R.; Labana, Balvantsingh M.; Parmar, Bhagyashri D.; PARMAR, NARSIDAS JERAMDAS; Kant, Rajani; Gupta, Vivek
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 15.0693 ± 0.0008 Å
• b: 7.8825 ± 0.0005 Å
• c: 16.147 ± 0.0011 Å
• α: 90°
• β: 92.896 ± 0.006°
• γ: 90°
• Cell volume: 1915.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No