Information card for entry 7244790

Structure parameters

• Formula: C12 H17 N3 O2
• Calculated formula: C12 H17 N3 O2
• Title of publication: Chains or rings? Polymorphism of an isoniazid derivative derivatized with diacetone alcohol
• Authors of publication: Scheepers, Matthew C.; Fernandes, Manuel A.; Lemmerer, Andreas
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 11658 - 11664
• a: 9.2041 ± 0.0002 Å
• b: 11.1274 ± 0.0003 Å
• c: 11.9383 ± 0.0003 Å
• α: 90°
• β: 92.357 ± 0.001°
• γ: 90°
• Cell volume: 1221.66 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No