Information card for entry 7154639

Structure parameters

• Chemical name: Nostodione A methyl ether
• Formula: C19 H13 N O3
• Calculated formula: C19 H13 N O3
• SMILES: O(c1ccc(/C=C2/c3[nH]c4c(c3C(=O)C2=O)cccc4)cc1)C
• Title of publication: Synthesis of the cyanobacterial metabolite nostodione A, structural studies and potent antiparasitic activity against Toxoplasma gondii.
• Authors of publication: McNulty, James; Keskar, Kunal; Jenkins, Hilary A.; Werstiuk, Nick H.; Bordón, Claudia; Yolken, Robert; Jones-Brando, Lorraine
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 10015 - 10024
• a: 13.823 ± 0.004 Å
• b: 7.673 ± 0.002 Å
• c: 27.213 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2886.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No