Information card for entry 4035753

Structure parameters

• Formula: C25 H31 N3 O7.1
• Calculated formula: C25 H31 N3 O7.1
• SMILES: c12c(c(ccc1)OCC(=O)NCCOc1cc(cc(c1)N(C)C)OCCNC(=O)CO2)OCC=C
• Title of publication: An Indirect Synthetic Approach toward Conformationally Constrained 20-Membered Unclosed Cryptands via Late-Stage Installation of Intraannular Substituents.
• Authors of publication: Jurczak, Janusz; Sobczuk, Adam; Da Browa, Kajetan; Lindner, Marcin; Niedbała, Patryk
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13560 - 13567
• a: 8.2852 ± 0.0004 Å
• b: 9.7366 ± 0.0005 Å
• c: 16.1667 ± 0.0009 Å
• α: 73.664 ± 0.005°
• β: 78.191 ± 0.004°
• γ: 74.714 ± 0.004°
• Cell volume: 1195.18 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No