Information card for entry 1570453

Structure parameters

• Formula: C27 H37 N O4
• Calculated formula: C27 H37 N O4
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)CC[C@]1(CCC2=C(C1)CC[C@H]1[C@@]2(C)CCCC1(C)C)C
• Title of publication: Harnessing the catalytic plasticity of the ent-kaurene synthase from Bradyrhizobium japonicum to produce the ent-rosane and ent-pimarane scaffolds
• Authors of publication: Zhang, Fan; Wang, Su-Jing; Xiao, Wen; Yu, Ming-Zhu; Sha, Feng; Wu, Ruibo; Xiang, Zheng
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 306 - 314
• a: 6.10213 ± 0.00005 Å
• b: 7.30975 ± 0.00006 Å
• c: 29.70773 ± 0.00019 Å
• α: 92.3183 ± 0.0006°
• β: 93.944 ± 0.0006°
• γ: 114.298 ± 0.0008°
• Cell volume: 1201.43 ± 0.018 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No