Information card for entry 1504344

Structure parameters

• Formula: C19 H19 Cl2 N3 O3
• Calculated formula: C19 H19 Cl2 N3 O3
• SMILES: Clc1c(Cl)ccc(c1)C1c2c(=O)n(C)c(C)cc2OC(=C1C#N)N.OCC
• Title of publication: Structural simplification of bioactive natural products with multicomponent synthesis. 2. antiproliferative and antitubulin activities of pyrano[3,2-c]pyridones and pyrano[3,2-c]quinolones.
• Authors of publication: Magedov, Igor V.; Manpadi, Madhuri; Ogasawara, Marcia A.; Dhawan, Adriana S.; Rogelj, Snezna; Van Slambrouck, Severine; Steelant, Wim F. A.; Evdokimov, Nikolai M.; Uglinskii, Pavel Y.; Elias, Eerik M.; Knee, Erica J.; Tongwa, Paul; Antipin, Mikhail Yu; Kornienko, Alexander
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2008
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 2561 - 2570
• a: 9.12 ± 0.006 Å
• b: 10.251 ± 0.006 Å
• c: 11.299 ± 0.007 Å
• α: 71.757 ± 0.008°
• β: 74.66 ± 0.009°
• γ: 80.836 ± 0.009°
• Cell volume: 964.1 ± 1 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: 0.1419
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No