Information card for entry 2003667

Structure parameters

• Formula: C19 H28 N4 O5
• Calculated formula: C19 H28 N4 O5
• SMILES: N#CCCN1CCCNC(=O)COc2c(OCC(=O)NCCC1)cccc2.O
• Title of publication: 2,3-Benzo-11-(2-cyanoethyl)-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione‒Water (1/1)
• Authors of publication: Hundal, G.; Hundal, M. S.; Kumar, S.; Singh, H.; Sanz-Aparicio, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1459 - 1462
• a: 21.395 ± 0.003 Å
• b: 13.517 ± 0.001 Å
• c: 14.905 ± 0.002 Å
• α: 90°
• β: 107.75 ± 0.01°
• γ: 90°
• Cell volume: 4105.3 ± 0.9 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 0.54
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No