Information card for entry 7245646

Structure parameters

• Formula: C26 H30 F N3 O5
• Calculated formula: C26 H30 F N3 O5
• SMILES: Fc1cc2[nH]c(c3ccc(cc3)C[NH2+]C)c3c2c(C(=O)NCC3)c1.O=C([O-])CCCCCC(=O)O
• Title of publication: Salts of rucaparib with dicarboxylic acids: synthesis, crystal structures and solubility aspects
• Authors of publication: Wu, Chao; Gao, Lu; Xiong, Jing; Dai, Xia-Lin; Gao, Wei; Lu, Tongbu; Chen, Jia-Mei
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 27.4657 ± 0.0003 Å
• b: 15.6448 ± 0.0002 Å
• c: 5.5604 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2389.28 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No