Information card for entry 2211218

Structure parameters

• Chemical name: N,N-(Heptane-2,6-diyl)-N'-(3,4,5-methoxybenzoyl)thiourea
• Formula: C18 H26 N2 O4 S
• Calculated formula: C18 H26 N2 O4 S
• SMILES: S=C(NC(=O)c1cc(OC)c(OC)c(OC)c1)N1[C@@H](CCC[C@@H]1C)C
• Title of publication: <i>N</i>,<i>N</i>-(Heptane-2,6-diyl)-<i>N</i>'-(3,4,5-methoxybenzoyl)thiourea
• Authors of publication: Dillen, Jan; Woldu, Mengistu Ghebreysus; Koch, Klaus R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5225 - o5227
• a: 12.427 ± 0.002 Å
• b: 12.666 ± 0.002 Å
• c: 13.894 ± 0.002 Å
• α: 96.486 ± 0.002°
• β: 91.758 ± 0.003°
• γ: 118.402 ± 0.002°
• Cell volume: 1902.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes