Information card for entry 2216813

Structure parameters

• Chemical name: 3-Bromo-6-phenylhydrazono-β-lapachone
• Formula: C21 H19 Br N2 O2
• Calculated formula: C21 H19 Br N2 O2
• SMILES: C1(CC2=C(c3ccccc3/C(=N/Nc3ccccc3)C2=O)OC1(C)C)Br
• Title of publication: 3-Bromo-6-phenylhydrazono-β-lapachone
• Authors of publication: Carlos Eduardo M. Carvalho; Antonio V. Pinto; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4504 - o4504
• a: 6.3799 ± 0.0003 Å
• b: 20.3789 ± 0.0011 Å
• c: 14.4125 ± 0.0008 Å
• α: 90°
• β: 101.269 ± 0.001°
• γ: 90°
• Cell volume: 1837.72 ± 0.17 ų
• Cell temperature: 293 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes