Information card for entry 1570233

Structure parameters

• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• Title of publication: Use of pyridazinediones for tuneable and reversible covalent cysteine modification applied to peptides, proteins and hydrogels.
• Authors of publication: Rochet, Léa N C; Bahou, Calise; Wojciechowski, Jonathan P.; Koutsopetras, Ilias; Britton, Phyllida; Spears, Richard J.; Thanasi, Ioanna A.; Shao, Baihao; Zhong, Lisha; Bučar, Dejan-Krešimir; Aliev, Abil E.; Porter, Michael J.; Stevens, Molly M.; Baker, James R.; Chudasama, Vijay
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 13743 - 13754
• a: 12.9649 ± 0.0001 Å
• b: 8.2585 ± 0.0001 Å
• c: 20.8574 ± 0.0002 Å
• α: 90°
• β: 106.928 ± 0.001°
• γ: 90°
• Cell volume: 2136.45 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No