Information card for entry 7126078

Structure parameters

• Formula: C11 H10 F3 N3 O2
• Calculated formula: C11 H10 F3 N3 O2
• SMILES: C(F)(C1(/N=N/1)c1ccc(cc1)CC([NH3+])C(=O)[O-])(F)F
• Title of publication: Engineering bromodomains with a photoactive amino acid by engaging 'Privileged' tRNA synthetases.
• Authors of publication: Wagner, Shana; Sudhamalla, Babu; Mannes, Philip; Sappa, Sushma; Kavoosi, Sam; Dey, Debasis; Wang, Sinan; Islam, Kabirul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 25
• Pages of publication: 3641 - 3644
• a: 6.1114 ± 0.0003 Å
• b: 8.7281 ± 0.0004 Å
• c: 20.9657 ± 0.001 Å
• α: 80.025 ± 0.003°
• β: 89.183 ± 0.003°
• γ: 88.02 ± 0.003°
• Cell volume: 1100.73 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.876
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No