Information card for entry 7108725

Structure parameters

• Formula: C21 H18 N2 O4 S
• Calculated formula: C21 H18 N2 O4 S
• SMILES: s1c2n3c(NC(=O)c2c2CCCCCc12)c(C(=O)OC)c1c(c3=O)cccc1
• Title of publication: Facile assembly of two 6-membered fused N-heterocyclic rings: a rapid access to novel small molecules via Cu-mediated reaction
• Authors of publication: Raju Adepu; Rajnikanth Sunke; Chandana L. T. Meda; D. Rambabu; G. Rama Krishna; C. Malla Reddy; Girdhar Singh Deora; Kishore V. L. Parsa; Manojit Pal
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 190
• a: 7.09 ± 0.01 Å
• b: 12.017 ± 0.016 Å
• c: 20.97 ± 0.03 Å
• α: 90°
• β: 93.51 ± 0.03°
• γ: 90°
• Cell volume: 1783 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No