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Information card for entry 1503720
Preview
Coordinates | 1503720.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H67 N9 O4 |
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Calculated formula | C44 H67 N9 O4 |
SMILES | [nH]1c(nc2c(c1=O)ccn2CC1CCCCC1)NC(=O)NC(CC(C)(C)C)(C)C.n1c(ccc2ccc(nc12)NC(=O)CCCCCC)NC(=O)CCCCCC |
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 | 10.773 ± 0.006 Å |
b | 11.224 ± 0.006 Å |
c | 19.641 ± 0.01 Å |
α | 105.078 ± 0.008° |
β | 101.351 ± 0.008° |
γ | 96.175 ± 0.008° |
Cell volume | 2216 ± 2 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1883 |
Residual factor for significantly intense reflections | 0.0656 |
Weighted residual factors for significantly intense reflections | 0.1394 |
Weighted residual factors for all reflections included in the refinement | 0.1853 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503720.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503720.cif |
39019 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503720 via cif-deposit CGI script. |
1503720.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.