Information card for entry 4035756

Structure parameters

• Formula: C29 H31 Cl2 N3 O7
• Calculated formula: C29 H31 Cl2 N3 O7
• SMILES: Clc1c(COc2c3OCC(=O)NCCOc4cc(OCCNC(=O)COc2ccc3)cc(N(C)C)c4)c(Cl)ccc1
• 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: 10.343 ± 0.0003 Å
• b: 10.3673 ± 0.0003 Å
• c: 14.2508 ± 0.0004 Å
• α: 101.735 ± 0.003°
• β: 98.35 ± 0.003°
• γ: 104.31 ± 0.002°
• Cell volume: 1418.63 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No