Information card for entry 1505469

Structure parameters

• Formula: C16 H9 Br Cl3 N O3
• Calculated formula: C16 H9 Br Cl3 N O3
• SMILES: Brc1c2c3c4c(cc2)ccnc4c(=O)oc3c(OC)c1.ClC(Cl)Cl
• Title of publication: Synthesis of santiagonamine.
• Authors of publication: Markey, Michael D.; Fu, Ying; Kelly, T. Ross
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 17
• Pages of publication: 3255 - 3257
• a: 13.344 ± 0.004 Å
• b: 17.307 ± 0.005 Å
• c: 7.109 ± 0.002 Å
• α: 90°
• β: 100.812 ± 0.004°
• γ: 90°
• Cell volume: 1612.6 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0851
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No