Information card for entry 4035754

Structure parameters

• Formula: C29 H34 N2 O9
• Calculated formula: C29 H34 N2 O9
• SMILES: O1c2c(OCc3ccccc3)c(OCC(=O)NCCOc3cc(OCCNC(=O)C1)cc(OC)c3)ccc2.OC
• 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: 15.4069 ± 0.0005 Å
• b: 8.8605 ± 0.0003 Å
• c: 21.2971 ± 0.0006 Å
• α: 90°
• β: 108.059 ± 0.003°
• γ: 90°
• Cell volume: 2764.11 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1382
• 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