Information card for entry 4101255

Structure parameters

• Formula: C29 H25 Cl N2 O2
• Calculated formula: C29 H25 Cl N2 O2
• SMILES: [Cl-].N1(C(=[NH+][C@]([C@H]1c1ccccc1)(C(=O)O)c1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Sensitization of cancer cells to DNA damaging agents by imidazolines.
• Authors of publication: Sharma, Vasudha; Peddibhotla, Satyamaheshwar; Tepe, Jetze J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 28
• Pages of publication: 9137 - 9143
• a: 9.4466 ± 0.0019 Å
• b: 10.052 ± 0.002 Å
• c: 13.087 ± 0.003 Å
• α: 90°
• β: 98.62 ± 0.03°
• γ: 90°
• Cell volume: 1228.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.688
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No