Information card for entry 4501443

Structure parameters

• Chemical name: 6,6-bis(hydroxymethyl)-2-p-tolyl-7,8-dihydroquinolin-5(6H)-one
• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: c1(ccc(cc1)c1ccc2C(=O)C(CCc2n1)(CO)CO)C
• 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: 8.3406 ± 0.0009 Å
• b: 6.4842 ± 0.0007 Å
• c: 28.312 ± 0.003 Å
• α: 90°
• β: 98.158 ± 0.002°
• γ: 90°
• Cell volume: 1515.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No