Information card for entry 4104008

Structure parameters

• Formula: C17 H22 N2 O4
• Calculated formula: C17 H22 N2 O4
• SMILES: O=C1OC2(c3ccccc3N1)CCCN(C2)C(=O)OC(C)(C)C
• Title of publication: New Synthetic Technologies for the Construction of Heterocycles and Tryptamines
• Authors of publication: K. C. Nicolaou; Arkady Krasovskiy; Utpal Majumder; Vincent É. Trépanier; David Y.-K. Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3690 - 3699
• a: 9.91 ± 0.0009 Å
• b: 10.54 ± 0.0005 Å
• c: 17.14 ± 0.0012 Å
• α: 90°
• β: 106.04 ± 0.004°
• γ: 90°
• Cell volume: 1720.6 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1159
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No