Information card for entry 7219553

Structure parameters

• Chemical name: 10-Chloro-5,5,11b-trimethyl-1-phenyl-5,5a,6, 11b-tetrahydrochromeno[4',3':4,5]pyrano[3,2-d]isoxazole
• Formula: C22 H20 Cl N O3
• Calculated formula: C22 H20 Cl N O3
• SMILES: Clc1cc2[C@]3([C@H](C(Oc4onc(c5ccccc5)c34)(C)C)COc2cc1)C.Clc1cc2[C@@]3([C@@H](C(Oc4onc(c5ccccc5)c34)(C)C)COc2cc1)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: 9.0838 ± 0.0007 Å
• b: 9.2619 ± 0.0009 Å
• c: 11.2639 ± 0.0007 Å
• α: 98.859 ± 0.007°
• β: 93.035 ± 0.006°
• γ: 96.981 ± 0.007°
• Cell volume: 926.94 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No