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Information card for entry 2236402
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Coordinates | 2236402.cif |
---|---|
Structure factors | 2236402.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | <i>L</i>-Tyrosine isopropyl ester |
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Chemical name | Isopropyl (2<i>S</i>)-2-amino-3-(4-hydroxyphenyl)propanoate |
Formula | C12 H17 N O3 |
Calculated formula | C12 H17 N O3 |
SMILES | N[C@H](C(=O)OC(C)C)Cc1ccc(O)cc1 |
Title of publication | <small>L</small>-Tyrosine isopropyl ester |
Authors of publication | Nuñez-Dallos, Nelson; Wurst, Klaus; Quevedo, Rodolfo |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 11 |
Pages of publication | o3173 |
a | 5.4539 ± 0.0001 Å |
b | 14.0521 ± 0.0003 Å |
c | 16.5163 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1265.79 ± 0.05 Å3 |
Cell temperature | 233 ± 2 K |
Ambient diffraction temperature | 233 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0377 |
Residual factor for significantly intense reflections | 0.0364 |
Weighted residual factors for significantly intense reflections | 0.0979 |
Weighted residual factors for all reflections included in the refinement | 0.0991 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236402.cif 2236402.hkl |
181286 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/64. |
2236402.cif 2236402.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236402.cif 2236402.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236402.cif 2236402.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. | 2236402.cif 2236402.hkl |
74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236402.cif 2236402.hkl |
69972 | 2012-12-21 | cif/ Adding structures of 2236402 via cif-deposit CGI script. |
2236402.cif |
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Users of the data should acknowledge the original authors of the
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