Information card for entry 2235765

Structure parameters

• Chemical name: <i>tert</i>-Butyl <i>N</i>-{3-[(3-chloro-1,4-dioxo-1,4- dihydronaphthalen-2-yl)amino]propyl}carbamate
• Formula: C18 H21 Cl N2 O4
• Calculated formula: C18 H21 Cl N2 O4
• SMILES: ClC1=C(C(=O)c2c(cccc2)C1=O)NCCCNC(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl <i>N</i>-{3-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]propyl}carbamate
• Authors of publication: Resende, Jackson A. L. C.; Gomez, Javier A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2361
• a: 5.5172 ± 0.0002 Å
• b: 16.6134 ± 0.0006 Å
• c: 19.6758 ± 0.0006 Å
• α: 90°
• β: 95.709 ± 0.003°
• γ: 90°
• Cell volume: 1794.53 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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 all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes