Information card for entry 2019306

Structure parameters

• Common name: 2-Dichloromethyl-3-methyl-1,4-naphthalenedione
• Chemical name: 2-Dichloromethyl-3-methyl-1,4-dihydronaphthalene-1,4-dione
• Formula: C12 H8 Cl2 O2
• Calculated formula: C12 H8 Cl2 O2
• Title of publication: Intermolecular C—H···O, Cl···Cl and π‒π interactions in the 2-dichloromethyl derivative of vitamin K~3~
• Authors of publication: Soave, Raffaella; Colombo, Pietro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1563 - 1566
• a: 13.166 ± 0.003 Å
• b: 6.8812 ± 0.0014 Å
• c: 11.958 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1083.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No