Information card for entry 1503154

Structure parameters

• Formula: C14 H11 Cl N2 O
• Calculated formula: C14 H11 Cl N2 O
• SMILES: Clc1cc2C(O)(C(=Nc2cc1)N)c1ccccc1
• Title of publication: A concise silylamine approach to 2-amino-3-hydroxy-indoles with potent in vivo antimalaria activity.
• Authors of publication: Urgaonkar, Sameer; Cortese, Joseph F.; Barker, Robert H.; Cromwell, Mandy; Serrano, Adelfa E.; Wirth, Dyann F.; Clardy, Jon; Mazitschek, Ralph
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 3998 - 4001
• a: 5.7679 ± 0.0007 Å
• b: 8.2804 ± 0.001 Å
• c: 12.9064 ± 0.0016 Å
• α: 74.09 ± 0.002°
• β: 88.512 ± 0.002°
• γ: 85.529 ± 0.002°
• Cell volume: 590.99 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No