Information card for entry 8101738

Structure parameters

• Chemical name: 2-chloro-3-(N-acetyl)phenylamino-1,4-naphthoquinone
• Formula: C18 H12 Cl N O3
• Calculated formula: C18 H12 Cl N O3
• SMILES: ClC1=C(N(c2ccccc2)C(=O)C)C(=O)c2c(C1=O)cccc2
• Title of publication: Crystal structure of 2-chloro-3-(N-acetyl)phenylamino- 1,4-naphthoquinone, C~18~H~12~ClNO~3~
• Authors of publication: F.-L. Yang; T. Win; S. Bittner
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 173 - 174
• a: 15.196 ± 0.003 Å
• b: 13.43 ± 0.003 Å
• c: 7.36 ± 0.0015 Å
• α: 90°
• β: 97.83 ± 0.03°
• γ: 90°
• Cell volume: 1488 ± 0.5 ų
• Cell temperature: 120 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No