Information card for entry 4501442

Structure parameters

• Chemical name: 2-(5-chlorothiophen-2-yl)-6,6-dimethyl-7,8-dihydroquinolin-5(6H)-one
• Formula: C15 H14 Cl N O S
• Calculated formula: C15 H14 Cl N O S
• SMILES: c1(ccc(c2ccc3C(=O)C(CCc3n2)(C)C)s1)Cl
• Title of publication: Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.
• Authors of publication: Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan
• Journal of publication: ACS combinatorial science
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 427 - 435
• a: 6.1224 ± 0.0006 Å
• b: 13.5559 ± 0.0013 Å
• c: 17.1158 ± 0.0016 Å
• α: 90°
• β: 94.031 ± 0.002°
• γ: 90°
• Cell volume: 1417 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No