Information card for entry 2006797

Structure parameters

• Chemical name: 33,34,35-Trimethoxy-5,10,15-trimethyl-22,25,30-trioxa-1,19-diazapentacyclo(17.8 .5.1^3,7^,1^8,12^.1^13,17^)pentatriaconta-3,5,7(35),8,10,12(34),13,15,17(3 3)-nonaene-2,18-dione C36 H44 N2 O8
• Formula: C36 H44 N2 O8
• Calculated formula: C36 H44 N2 O8
• SMILES: COc1c2cc(cc1c1cc(C)cc(c1OC)c1cc(C)cc(c1OC)C(=O)N1CCOCCN(C2=O)CCOCCOCC1)C
• Title of publication: Two Isomeric [2.1]Cryptahemispherand Diamides
• Authors of publication: Maverick, Emily F.; Knobler, Carolyn B.; Trueblood, Kenneth N.; Ho, Siew Peng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1835 - 1838
• a: 7.835 ± 0.0014 Å
• b: 37.23 ± 0.008 Å
• c: 11.318 ± 0.003 Å
• α: 90 ± 0.02°
• β: 90 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 3301.4 ± 1.3 ų
• Cell temperature: 117 ± 2 K
• Ambient diffraction temperature: 117 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.1616
• Weighted residual factors for significantly intense reflections: 0.1462
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No