Information card for entry 1502585

Structure parameters

• Common name: organic
• Chemical name: organic
• Formula: C18 H14 Cl N O3
• Calculated formula: C18 H14 Cl N O3
• SMILES: COC(=O)c1c(O)cc(n1c1ccccc1)c1ccc(cc1)Cl
• Title of publication: Multifunctionalized 3-hydroxypyrroles in a three-step, one-pot cascade process from methyl 3-TBSO-2-diazo-3-butenoate and nitrones.
• Authors of publication: Xu, Xinfang; Ratnikov, Maxim O.; Zavalij, Peter Y.; Doyle, Michael P.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6122 - 6125
• a: 5.9348 ± 0.0004 Å
• b: 8.4805 ± 0.0005 Å
• c: 15.4624 ± 0.0009 Å
• α: 90.9745 ± 0.0009°
• β: 97.1725 ± 0.0009°
• γ: 90.8725 ± 0.0009°
• Cell volume: 771.9 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No