Information card for entry 1549066

Structure parameters

• Chemical name: 4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide
• Formula: C15 H21 N3 O2 S
• Calculated formula: C15 H21 N3 O2 S
• SMILES: S=C(NNC(=O)c1c(OC)cccc1)NC1CCCCC1
• Title of publication: 4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide with an unknown solvent
• Authors of publication: Chaurasia, Rahul; Bharti, Akhilesh; Butcher, Ray J.; Wikaira, Jan L.; Bharty, Manoj K.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: x180383
• a: 29.5823 ± 0.001 Å
• b: 15.1971 ± 0.0008 Å
• c: 7.4303 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3340.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes