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Information card for entry 1503721
Preview
Coordinates | 1503721.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H33 N5 O4 |
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Calculated formula | C22 H33 N5 O4 |
SMILES | c1(nc2c(c(=O)[nH]1)cc(CC(=O)OCC)n2CC1CCCCC1)NC(=O)NCCCC |
Title of publication | Hydrogen-bonded DeUG x DAN heterocomplex: structure and stability and a scalable synthesis of DeUG with reactive functionality. |
Authors of publication | Kuykendall, Darrell W.; Anderson, Cyrus A.; Zimmerman, Steven C. |
Journal of publication | Organic letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 1 |
Pages of publication | 61 - 64 |
a | 8.0384 ± 0.0007 Å |
b | 16.6403 ± 0.0015 Å |
c | 33.381 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4465.1 ± 0.7 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 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 | 0.1977 |
Residual factor for significantly intense reflections | 0.0618 |
Weighted residual factors for significantly intense reflections | 0.1079 |
Weighted residual factors for all reflections included in the refinement | 0.1533 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1503721.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503721.cif |
39020 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503721 via cif-deposit CGI script. |
1503721.cif |
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Users of the data should acknowledge the original authors of the
structural data.