Information card for entry 7243505

Structure parameters

• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: c12ccccc1N(C(=O)[C@@]12[C@@H]2[C@H]([C@@H]3CCCN13)C(=O)Oc1c2cccc1)C.c12ccccc1N(C(=O)[C@]12[C@H]2[C@@H]([C@H]3CCCN13)C(=O)Oc1c2cccc1)C
• Title of publication: Activator free diastereoselective 1,3-dipolar cycloaddition: a quick access to coumarin based spiro multi heterocyclic adducts
• Authors of publication: Thadem, Nagender; Rajesh, Manda; Das, Saibal
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 48
• Pages of publication: 29934 - 29938
• a: 14.0372 ± 0.0002 Å
• b: 9.4978 ± 0.0002 Å
• c: 14.4733 ± 0.0003 Å
• α: 90°
• β: 113.232 ± 0.001°
• γ: 90°
• Cell volume: 1773.15 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No