Information card for entry 2236446

Structure parameters

• Chemical name: 3-(2-Acetamidoethyl)-1<i>H</i>-indol-5-yl 4-nitrophenyl carbonate
• Formula: C19 H17 N3 O6
• Calculated formula: C19 H17 N3 O6
• SMILES: O=C(NCCc1c[nH]c2ccc(OC(=O)Oc3ccc(cc3)N(=O)=O)cc12)C
• Title of publication: 3-(2-Acetamidoethyl)-1<i>H</i>-indol-5-yl 4-nitrophenyl carbonate
• Authors of publication: Maurin, Jan K.; Zawadzka, Anna; Łozińska, Iwona; Czarnocki, Zbigniew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2915
• a: 12.3678 ± 0.0003 Å
• b: 5.0537 ± 0.0001 Å
• c: 29.1554 ± 0.0006 Å
• α: 90°
• β: 92.071 ± 0.002°
• γ: 90°
• Cell volume: 1821.11 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes