Information card for entry 2017335

Structure parameters

• Chemical name: Ethyl 1-(dimethylamino)-6-iodo-4-oxo-1,4-dihydroquinoline-3-carboxylate
• Formula: C14 H15 I N2 O3
• Calculated formula: C14 H15 I N2 O3
• SMILES: c1c(c(=O)c2cc(ccc2n1N(C)C)I)C(=O)OCC
• Title of publication: Three quinolone compounds featuring O···I halogen bonding
• Authors of publication: Bauer, Jurica; Milić, Dalibor; Modrić, Marina
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o512 - o516
• a: 10.8437 ± 0.0003 Å
• b: 9.966 ± 0.0002 Å
• c: 14.4482 ± 0.0004 Å
• α: 90°
• β: 108.436 ± 0.003°
• γ: 90°
• Cell volume: 1481.26 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes