Information card for entry 4514186

Structure parameters

• Chemical name: 5'-amino-1,2'-dimethyl-1',2,3'-trioxo-1',2',3',7a'-tetrahydrospiro [indoline-3,7'-pyrrolo[1,2-<i>c</i>]imidazole]-6'-carbonitrile
• Formula: C16 H13 N5 O3
• Calculated formula: C16 H13 N5 O3
• SMILES: N12C(=O)N(C(=O)[C@@H]2[C@@]2(C(=C1N)C#N)C(=O)N(c1c2cccc1)C)C.N12C(=O)N(C(=O)[C@H]2[C@]2(C(=C1N)C#N)C(=O)N(c1c2cccc1)C)C
• Title of publication: "In Water": Organocatalyzed Diastereoselective Multicomponent Reactions toward 2-Azapyrrolizidine Alkaloid Scaffolds.
• Authors of publication: Rajarathinam, Balakrishnan; Kumaravel, Kandhasamy; Vasuki, Gnanasambandam
• Journal of publication: ACS combinatorial science
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 455 - 463
• a: 10.6055 ± 0.0004 Å
• b: 14.1632 ± 0.0005 Å
• c: 20.1734 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3030.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No