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Information card for entry 4506407
Preview
Coordinates | 4506407.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 2-amino-4,6-dimethylpyrimidine-adipic acid |
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Formula | C18 H28 N6 O4 |
Calculated formula | C18 H28 N6 O4 |
SMILES | OC(=O)CCCCC(=O)O.n1c(nc(C)cc1C)N.n1c(nc(cc1C)C)N |
Title of publication | Design of Co-crystals/Salts of Aminopyrimidines and Carboxylic Acids through Recurrently Occurring Synthons |
Authors of publication | Ebenezer, Samuel; Muthiah, P. Thomas |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 7 |
Pages of publication | 3766 |
a | 8.2625 ± 0.0003 Å |
b | 17.4876 ± 0.0005 Å |
c | 14.3439 ± 0.0005 Å |
α | 90° |
β | 93.532 ± 0.002° |
γ | 90° |
Cell volume | 2068.63 ± 0.12 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0802 |
Residual factor for significantly intense reflections | 0.0495 |
Weighted residual factors for significantly intense reflections | 0.1272 |
Weighted residual factors for all reflections included in the refinement | 0.1497 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506407.cif |
179600 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/64. |
4506407.cif |
171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4506407.cif |
113364 | 2014-05-11 | cif/ Updating files of 4506394, 4506395, 4506396, 4506397, 4506398, 4506399, 4506400, 4506401, 4506402, 4506403, 4506404, 4506405, 4506406, 4506407 Original log message: Adding full bibliography for 4506394--4506407.cif. |
4506407.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506407.cif |
62268 | 2012-07-07 | cif/ Adding structures of 4506394, 4506395, 4506396, 4506397, 4506398, 4506399, 4506400, 4506401, 4506402, 4506403, 4506404, 4506405, 4506406, 4506407 via cif-deposit CGI script. |
4506407.cif |
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Users of the data should acknowledge the original authors of the
structural data.