Information card for entry 7226060

Structure parameters

• Chemical name: (trans-7,7a)-5-amino-2-methyl-1,3-dioxo-7-(p-tolyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-6-carbonitrile
• Formula: C18 H14 Cl N3 O3
• Calculated formula: C18 H14 Cl N3 O3
• SMILES: Clc1cc2[C@H](C(=C(Oc2cc1)N)C#N)[C@@H]1c2c(NC1=O)cccc2.O.Clc1cc2[C@@H](C(=C(Oc2cc1)N)C#N)[C@H]1c2c(NC1=O)cccc2.O
• Title of publication: Green Chemistry Oriented Multi-Component Strategy to Hybrid Heterocycle
• Authors of publication: B, Rajarathinam; Kandhasamy, kumaravel; Gnanasambandam, Vasuki
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.5442 ± 0.0011 Å
• b: 9.0229 ± 0.0011 Å
• c: 12.0114 ± 0.0011 Å
• α: 75.054 ± 0.009°
• β: 69.757 ± 0.01°
• γ: 76.217 ± 0.011°
• Cell volume: 827.99 ± 0.18 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: 0.0489
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.606
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No