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Information card for entry 2018388
Preview
Coordinates | 2018388.cif |
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Structure factors | 2018388.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | orotic acid dimethyl sulfoxide monosolvate |
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Chemical name | 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid dimethyl sulfoxide monosolvate |
Formula | C7 H10 N2 O5 S |
Calculated formula | C7 H10 N2 O5 S |
SMILES | N1C(=O)C=C(C(=O)O)NC1=O.CS(=O)C |
Title of publication | Conformational studies of hydantoin-5-acetic acid and orotic acid |
Authors of publication | Gerhardt, Valeska; Tutughamiarso, Maya; Bolte, Michael |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 2 |
Pages of publication | o92 - o98 |
a | 9.371 ± 0.0006 Å |
b | 5.9752 ± 0.0003 Å |
c | 17.8433 ± 0.0013 Å |
α | 90° |
β | 97.447 ± 0.006° |
γ | 90° |
Cell volume | 990.68 ± 0.11 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0539 |
Residual factor for significantly intense reflections | 0.0321 |
Weighted residual factors for significantly intense reflections | 0.0672 |
Weighted residual factors for all reflections included in the refinement | 0.0715 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018388.cif 2018388.hkl |
180852 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018388.cif 2018388.hkl |
176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018388.cif 2018388.hkl |
125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018388.cif 2018388.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018388.cif 2018388.hkl |
66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018388.cif 2018388.hkl |
38431 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018387, 2018388, 2018389, 2018390 via cif-deposit CGI script. |
2018388.cif |
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