Information card for entry 7213207

Structure parameters

• Formula: C14.5 H14 Cl N3 O4
• Calculated formula: C14.5 H15 Cl N3 O4
• Title of publication: Synthesis and X-ray structure of stable 2H-isoindoles
• Authors of publication: Murashima, Takashi; Tamai, Ryuji; Nishi, Keiji; Nomura, Kentaroh; Fujita, Ken-ichi; Uno, Hidemitsu; Ono, Noboru
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 995
• a: 9.5471 ± 0.0007 Å
• b: 14.619 ± 0.001 Å
• c: 11.4954 ± 0.0008 Å
• α: 90°
• β: 97.993 ± 0.005°
• γ: 90°
• Cell volume: 1588.82 ± 0.19 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections: 2.896
• Goodness-of-fit parameter for all reflections included in the refinement: 2.9
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No