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Information card for entry 4034993
Preview
Coordinates | 4034993.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H14 N2 O2 |
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Calculated formula | C11 H14 N2 O2 |
SMILES | O(C(=O)C1=C(N)[C@@]([C@H](C1)C=C)(C)C#N)C.O(C(=O)C1=C(N)[C@]([C@@H](C1)C=C)(C)C#N)C |
Title of publication | Stereospecific Syntheses of Enaminonitriles and β-Enaminoesters via Domino Ring-Opening Cyclization (DROC) of Activated Cyclopropanes with Pronucleophilic Malononitriles. |
Authors of publication | Saha, Amrita; Bhattacharyya, Aditya; Talukdar, Ranadeep; Ghorai, Manas K. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 4 |
Pages of publication | 2131 - 2144 |
a | 10.6419 ± 0.0005 Å |
b | 9.2073 ± 0.0004 Å |
c | 22.7567 ± 0.0012 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2229.77 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0562 |
Residual factor for significantly intense reflections | 0.0404 |
Weighted residual factors for significantly intense reflections | 0.0931 |
Weighted residual factors for all reflections included in the refinement | 0.1008 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4034993.html
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