Information card for entry 1502419

Structure parameters

• Formula: C21 H23 N3 O4
• Calculated formula: C21 H23 N3 O4
• SMILES: COc1ccc(cc1)COCc1c2COC[C@@H]([C@@H](c3ccccc3)n2nn1)O
• Title of publication: Copper-free intramolecular alkyne-azide cycloadditions leading to seven-membered heterocycles.
• Authors of publication: Sau, Míriam; Rodríguez-Escrich, Carles; Pericàs, Miquel A
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5044 - 5047
• a: 6.662 Å
• b: 10.282 Å
• c: 27.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1850.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No