Information card for entry 7221950

Structure parameters

• Formula: C20 H23 N3 O3 S
• Calculated formula: C20 H23 N3 O3 S
• SMILES: S=C(NNC(=O)COc1cc(ccc1C)C(C)C)NC(=O)c1ccccc1
• Title of publication: Partial rotation of the isopropyl group in the solid state: single-crystal-to-single-crystal phase transformation in a carvacrol derivative
• Authors of publication: Pete, Umesh D.; Dikundwar, Amol G.; Sharma, Vaishali M.; Gejji, Shridhar P.; Bendre, Ratnamala S.; Guru Row, Tayur N.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 39
• Pages of publication: 7482
• a: 33.698 ± 0.002 Å
• b: 8.1286 ± 0.0006 Å
• c: 15.4818 ± 0.0009 Å
• α: 90°
• β: 111.393 ± 0.007°
• γ: 90°
• Cell volume: 3948.6 ± 0.5 ų
• Cell temperature: 250 ± 1 K
• Ambient diffraction temperature: 250 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No