Information card for entry 4032557

Structure parameters

• Formula: C27 H37 Cl2 N5 O4
• Calculated formula: C27 H37 Cl2 N5 O4
• SMILES: o1c2c(ccc(N(CC)CC)c2)cc(c1=O)c1nc(nc(O)c1)NC(=O)NCC(CCCC)CC.C(Cl)Cl
• Title of publication: Coumarin-Appended Stable Fluorescent Self-Complementary Quadruple-Hydrogen-Bonded Molecular Duplexes.
• Authors of publication: Kheria, Sanjeev; Rayavarapu, Suresh; Kotmale, Amol S.; Shinde, Dinesh R.; Gonnade, Rajesh G.; Sanjayan, Gangadhar J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 8.325 ± 0.003 Å
• b: 11.876 ± 0.004 Å
• c: 14.568 ± 0.005 Å
• α: 82.969 ± 0.012°
• β: 82.6 ± 0.011°
• γ: 77.932 ± 0.011°
• Cell volume: 1390 ± 0.8 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: 0.2252
• Residual factor for significantly intense reflections: 0.1561
• Weighted residual factors for significantly intense reflections: 0.3956
• Weighted residual factors for all reflections included in the refinement: 0.4386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.406
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No