Information card for entry 8100580

Structure parameters

• Formula: C25 H25 N3 O4 S2
• Calculated formula: C25 H25 N3 O4 S2
• SMILES: S1c2c(NC(=O)c3nc(ccc3)C(=O)Nc3c(SCCOCCOCC1)cccc3)cccc2
• Title of publication: Crystal structure of 6-ethylidene-4-vinyl-18,21-dioxa-15,24-dithia- 2,5,8-triazatricyclo[23.4.0.0]nonacosa-1(25),4,9,11,13,26,28-heptaene- 3,7-dione, C~25~H~25~N~3~O~4~S~2~, a 21-membered dioxa-dithia-diamide based macrocycle
• Authors of publication: Hundal, Geeta; Kumar, Subodh; Singh, Narinder
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 1
• Pages of publication: 104 - 106
• a: 11.516 ± 0.001 Å
• b: 16.269 ± 0.001 Å
• c: 12.899 ± 0.001 Å
• α: 90°
• β: 99.78 ± 0.01°
• γ: 90°
• Cell volume: 2381.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1015
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No