Information card for entry 7221951

Structure parameters

• Formula: C20 H23 N3 O3 S
• Calculated formula: C20 H23 N3 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)NNC(=O)COc1cc(C(C)C)ccc1C
• 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: 8.291 ± 0.005 Å
• b: 15.44 ± 0.005 Å
• c: 16.932 ± 0.005 Å
• α: 67.702 ± 0.005°
• β: 77.616 ± 0.005°
• γ: 89.556 ± 0.005°
• Cell volume: 1952.3 ± 1.5 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.1351
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2773
• Weighted residual factors for all reflections included in the refinement: 0.3061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No