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Information card for entry 4029450
Preview
Coordinates | 4029450.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H28 F3 N O7 |
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Calculated formula | C23 H28 F3 N O7 |
SMILES | [C@]12([C@H](C[C@@H](CC1)N2C(=O)OC(C)(C)C)OC(=O)[C@@](C(F)(F)F)(c1ccccc1)OC)C(=O)OC |
Title of publication | Robust trans-Amide Helical Structure of Oligomers of Bicyclic Mimics of β-Proline: Impact of Positional Switching of Bridgehead Substituent on Amide cis-trans Equilibrium. |
Authors of publication | Wang, Siyuan; Otani, Yuko; Liu, Xin; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 11 |
Pages of publication | 5287 - 5300 |
a | 8.9709 ± 0.0008 Å |
b | 14.6155 ± 0.0013 Å |
c | 18.1662 ± 0.0017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2381.8 ± 0.4 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0369 |
Residual factor for significantly intense reflections | 0.0304 |
Weighted residual factors for significantly intense reflections | 0.0677 |
Weighted residual factors for all reflections included in the refinement | 0.0705 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178473 (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 4/02/94. |
4029450.cif |
119210 | 2014-07-05 | cif/ Updating files of 4029450, 4029451, 4029452, 4029453, 4029454, 4029455 Original log message: Adding full bibliography for 4029450--4029455.cif. |
4029450.cif |
113901 | 2014-05-17 | cif/ Adding structures of 4029450, 4029451, 4029452, 4029453, 4029454, 4029455 via cif-deposit CGI script. |
4029450.cif |
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Users of the data should acknowledge the original authors of the
structural data.