Information card for entry 7244789

Structure parameters

• Formula: C12 H17 N3 O2
• Calculated formula: C12 H17 N3 O2
• SMILES: c1cc(ccn1)C(=O)N/N=C(/C)CC(C)(C)O
• 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: 21.8108 ± 0.0004 Å
• b: 7.0776 ± 0.0002 Å
• c: 18.1625 ± 0.0005 Å
• α: 90°
• β: 116.465 ± 0.003°
• γ: 90°
• Cell volume: 2509.9 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0933
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No