Information card for entry 4024515

Structure parameters

• Formula: C24 H21 N3 O2
• Calculated formula: C24 H21 N3 O2
• SMILES: O1Cc2n(nnc2c2cc(OC)ccc2)[C@@H](c2ccccc2)[C@H]1c1ccccc1.O1Cc2n(nnc2c2cc(OC)ccc2)[C@H](c2ccccc2)[C@@H]1c1ccccc1
• Title of publication: Expedient and Rapid Synthesis of 1,2,3-Triazolo[5,1-c]morpholines through Palladium-Copper Catalysis
• Authors of publication: Chinmay Chowdhury; Sanjukta Mukherjee; Bimolendu Das; Basudeb Achari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3612 - 3615
• a: 6.8927 ± 0.0007 Å
• b: 9.7044 ± 0.0011 Å
• c: 15.8321 ± 0.0018 Å
• α: 89.115 ± 0.008°
• β: 81.221 ± 0.007°
• γ: 72.546 ± 0.007°
• Cell volume: 997.89 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No