Information card for entry 7030098

Structure parameters

• Chemical name: (3S,4S and 3R,4R)-4-(carboranylamino)-3-hydroxy-2,2-dimethyl- 3,4-dihydro-2H-benzo[g]chromene-5,10-dione
• Formula: C20 H28 B10 F3 N O6
• Calculated formula: C20 H28 B10 F3 N O6
• SMILES: O=C1c2c(C(=O)C3=C1[C@H]([NH2+]C[C]1456[BH]789[CH]%10%111[BH]1%125[BH]5%134[BH]4%141[BH]1%155[BH]5%164[BH]71([BH]68%13%15)[BH]9%105[BH]%11%12%14%16)[C@@H](O)C(O3)(C)C)cccc2.[O-]C(=O)C(F)(F)F.O=C1c2c(C(=O)C3=C1[C@@H]([NH2+]C[C]1456[BH]789[CH]%10%111[BH]1%125[BH]5%134[BH]4%141[BH]1%155[BH]5%164[BH]71([BH]68%13%15)[BH]9%105[BH]%11%12%14%16)[C@H](O)C(O3)(C)C)cccc2.[O-]C(=O)C(F)(F)F
• Title of publication: The first indoleamine-2,3-dioxygenase-1 (IDO1) inhibitors containing carborane.
• Authors of publication: Austin, Christopher J. D.; Kahlert, Jan; Issa, Fatiah; Reed, John H.; Smith, Jason R.; Ioppolo, Joseph A.; Ong, Jennifer A.; Jamie, Joanne F.; Hibbs, David; Rendina, Louis M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10719 - 10724
• a: 12.986 ± 0.0007 Å
• b: 19.7953 ± 0.0011 Å
• c: 21.0341 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5407.1 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No