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Information card for entry 4027443
Preview
Coordinates | 4027443.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H29 N O7 |
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Calculated formula | C23 H29 N O7 |
SMILES | COc1c(ccc(c1)CCN1C(=O)[C@@H](CC(=O)O)C[C@]2(CCC=C12)C(=O)OCC)OC.COc1c(ccc(c1)CCN1C(=O)[C@H](CC(=O)O)C[C@@]2(CCC=C12)C(=O)OCC)OC |
Title of publication | Assembly of Four Diverse Heterocyclic Libraries Enabled by Prins Cyclization, Au-Catalyzed Enyne Cycloisomerization, and Automated Amide Synthesis |
Authors of publication | Jiayue Cui; David I. Chai; Christopher Miller; Jason Hao; Christopher Thomas; JingQi Wang; Karl A. Scheidt; Sergey A. Kozmin |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 7435 - 7470 |
a | 9.834 ± 0.003 Å |
b | 21.975 ± 0.006 Å |
c | 10.063 ± 0.003 Å |
α | 90° |
β | 101.023 ± 0.005° |
γ | 90° |
Cell volume | 2134.5 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0982 |
Residual factor for significantly intense reflections | 0.0538 |
Weighted residual factors for significantly intense reflections | 0.1014 |
Weighted residual factors for all reflections included in the refinement | 0.114 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.802 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178453 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74. |
4027443.cif |
81525 | 2013-04-15 | cif/ Adding structures of 4027443 via cif-deposit CGI script. |
4027443.cif |
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Users of the data should acknowledge the original authors of the
structural data.