Information card for entry 7219552

Structure parameters

• Chemical name: 1,5,11b-Trimethyl-5-(4-methylpent-3-en-1-yl)-10-nitro-3- phenyl-3,5a,6,11b-tetrahydro-5H-chromeno[4',3':4,5]pyrano [2,3-c]pyrazole
• Formula: C28 H31 N3 O4
• Calculated formula: C28 H31 N3 O4
• SMILES: O=N(=O)c1ccc2OC[C@@H]3[C@@](Oc4n(nc(c4[C@@]3(c2c1)C)C)c1ccccc1)(C)CCC=C(C)C.O=N(=O)c1ccc2OC[C@H]3[C@](Oc4n(nc(c4[C@]3(c2c1)C)C)c1ccccc1)(C)CCC=C(C)C
• 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: 10.0801 ± 0.0007 Å
• b: 15.4384 ± 0.0013 Å
• c: 15.7805 ± 0.0013 Å
• α: 90°
• β: 95.78 ± 0.007°
• γ: 90°
• Cell volume: 2443.3 ± 0.3 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: 0.1127
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No