Information card for entry 7150535

Structure parameters

• Formula: C12 H20 N5 O4 P S
• Calculated formula: C12 H20 N5 O4 P S
• Title of publication: A divergent synthesis of minor groove binders with tail group variation
• Authors of publication: Breen, David; Kennedy, Alan R.; Suckling, Colin J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 178 - 186
• a: 18.0006 ± 0.0006 Å
• b: 10.8282 ± 0.0003 Å
• c: 25.595 ± 0.0009 Å
• α: 90°
• β: 98.184 ± 0.002°
• γ: 90°
• Cell volume: 4938 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1381
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No