Information card for entry 4022870

Structure parameters

• Common name: cs649
• Formula: C33 H37 N O12
• Calculated formula: C33 H37 N O12
• SMILES: O1c2c3OCCOCCOCCOc4c(OCCOCCOCC1)ccc(c4)COC(=O)c1nc(C(=O)OCc(c3)cc2)ccc1
• Title of publication: Isomeric 2,6-Pyridino-Cryptands Based on Dibenzo-24-crown-8
• Authors of publication: Harry W. Gibson; Hong Wang; Carla Slebodnick; Joseph Merola; W. Scott Kassel; Arnold L. Rheingold
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3381 - 3393
• a: 18.588 ± 0.003 Å
• b: 7.3111 ± 0.0011 Å
• c: 23.438 ± 0.004 Å
• α: 90°
• β: 109.717 ± 0.015°
• γ: 90°
• Cell volume: 2998.5 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1442
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No