Information card for entry 8107416

Structure parameters

• Common name: 2-nitroestrone
• Chemical name: 3-hydroxy-2-nitroestra-1,3,5(10)-trien-17-one
• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• Title of publication: The crystal structure of 3-hydroxy-2-nitroestra-1,3,5(10)-trien-17-one, C18H21NO4
• Authors of publication: Raičević, Vidak; Radnović, Nikola D.; Rodić, Marko V.; Radulović, Niko S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 277 - 280
• a: 10.6891 ± 0.0002 Å
• b: 11.8375 ± 0.0002 Å
• c: 25.441 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3219.11 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No