Information card for entry 7155489

Structure parameters

• Formula: C18 H16 N2 O3
• Calculated formula: C18 H16 N2 O3
• SMILES: O=C1c2c(N=C3N(CC[C@]13O)c1cc(O)ccc1)ccc(c2)C
• Title of publication: Discovery of (S)-3'-hydroxyblebbistatin and (S)-3'-aminoblebbistatin: polar myosin II inhibitors with superior research tool properties.
• Authors of publication: Verhasselt, Sigrid; Roman, Bart I.; De Wever, Olivier; Van Hecke, Kristof; Van Deun, Rik; Bracke, Marc E.; Stevens, Christian V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2104 - 2118
• a: 4.88084 ± 0.00006 Å
• b: 14.45507 ± 0.00015 Å
• c: 20.3743 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1437.47 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No