Information card for entry 1503944

Structure parameters

• Chemical name: 2,3-dibromo-6,6-deuterated dihydroxy-4a-(pyrimidin-2-yl deuterated amino) -5,6,7,8-tetrahydro-4aH, 10Hpyrrolo[1',2':3,4]imidazo[1,2-a]pyridin-10-one deuterated hydrate
• Formula: C14 H10 Br2 D5 N5 O4
• Calculated formula: C14 H10 Br2 D5 N5 O4
• SMILES: Brc1cc2n(c1Br)C1(N(C2=O)CCCC1(O[2H])O[2H])N([2H])c1ncccn1.O([2H])[2H]
• Title of publication: Biomimetically inspired short access to the 2-aminoimidazole-fused tetracyclic core of (+/-)-dibromoagelaspongin.
• Authors of publication: Picon, Sylvain; Tran, Huu Dau Elise; Martin, Marie-Thérèse; Retailleau, Pascal; Zaparucha, Anne; Al-Mourabit, Ali
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2523 - 2526
• a: 11.905 ± 0.004 Å
• b: 13.448 ± 0.005 Å
• c: 12.532 ± 0.005 Å
• α: 90°
• β: 118.03 ± 0.02°
• γ: 90°
• Cell volume: 1771 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1109
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No