Information card for entry 1501667

Structure parameters

• Formula: C24 H21 Cl N4 O6
• Calculated formula: C24 H21 Cl N4 O6
• SMILES: Clc1cc(Oc2cc(cc(c2)C#N)C#N)c(OCCN2C(=O)NC(=O)C=C2)cc1.O(C(=O)C)CC
• Title of publication: Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents.
• Authors of publication: Bollini, Mariela; Domaoal, Robert A.; Thakur, Vinay V.; Gallardo-Macias, Ricardo; Spasov, Krasimir A.; Anderson, Karen S.; Jorgensen, William L.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2011
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 8582 - 8591
• a: 9.0566 ± 0.0011 Å
• b: 12.7489 ± 0.0016 Å
• c: 12.9111 ± 0.0016 Å
• α: 110.172 ± 0.003°
• β: 103.14 ± 0.003°
• γ: 105.713 ± 0.003°
• Cell volume: 1259.3 ± 0.3 ų
• Cell temperature: 223.1 K
• Ambient diffraction temperature: 223 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 significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No