Information card for entry 2011516

Structure parameters

• Formula: C14 H14 Cl2 N2 O4
• Calculated formula: C14 H14 Cl2 N2 O4
• SMILES: ClCC(=O)NC(=O)N[C@@H]1[C@H](OC(=O)CCl)Cc2ccccc12.ClCC(=O)NC(=O)N[C@H]1[C@@H](OC(=O)CCl)Cc2ccccc12
• Title of publication: Racemic and chiral 1-[<i>N</i>-(chloroacetyl)carbamoylamino]-2,3-dihydro-1<i>H</i>-inden-2-yl chloroacetate
• Authors of publication: Eishima, Makoto; Ohba, Shigeru; Suzuki, Masumi; Nagasawa, Chiaki; Sugai, Takeshi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1391 - 1393
• a: 10.017 ± 0.003 Å
• b: 16.575 ± 0.006 Å
• c: 4.883 ± 0.003 Å
• α: 95.63 ± 0.03°
• β: 90.84 ± 0.04°
• γ: 106.28 ± 0.03°
• Cell volume: 773.7 ± 0.6 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No