Information card for entry 2202488

Structure parameters

• Common name: Gemcitabine Hydrochloride
• Chemical name: 2'-deoxy-2',2'-difluorocytidine monohydrochloride
• Formula: C9 H12 Cl F2 N3 O4
• Calculated formula: C9 H12 Cl F2 N3 O4
• SMILES: [Cl-].FC1(F)[C@@H](O[C@@H]([C@H]1O)CO)N1C(=O)[NH+]=C(C=C1)N
• Title of publication: 2'-Deoxy-2',2'-difluorocytidine monohydrochloride (Gemcitabine hydrochloride)
• Authors of publication: A. Sivalakshmidevi; K. Vyas; S. D. V. N. Sivaram; P. Veerabhadra Swamy; Ramachandra Puranik; P. Sairam; G. Om Reddy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1435 - o1437
• a: 11.468 ± 0.0007 Å
• b: 15.5987 ± 0.0009 Å
• c: 6.706 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1199.6 ± 0.4 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No