Information card for entry 7219551

Structure parameters

• Chemical name: (5S,5aR,11bS)-3-(2,5-dichlorophenyl)-1,11b-dimethyl-10-nitro- 5-phenyl-3,5a,6,11b-tetrahydro-5H-chromeno[4',3':4,5]pyrano [2,3-c]pyrazole
• Formula: C27 H21 Cl2 N3 O4
• Calculated formula: C27 H21 Cl2 N3 O4
• SMILES: c1(nn(c2O[C@H]([C@@H]3COc4ccc(cc4[C@@]3(c12)C)N(=O)=O)c1ccccc1)c1c(ccc(c1)Cl)Cl)C.c1(nn(c2O[C@@H]([C@H]3COc4ccc(cc4[C@]3(c12)C)N(=O)=O)c1ccccc1)c1c(ccc(c1)Cl)Cl)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: 9.753 ± 0.0005 Å
• b: 17.2963 ± 0.0008 Å
• c: 14.3658 ± 0.0006 Å
• α: 90°
• β: 91.734 ± 0.004°
• γ: 90°
• Cell volume: 2422.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No