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Information card for entry 2240867
Preview
Coordinates | 2240867.cif |
---|---|
Structure factors | 2240867.hkl |
Original paper (by DOI) | HTML |
Common name | <i>cis</i>-2-(2-Carboxycyclopropyl)glycine monohydrate |
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Chemical name | (α<i>R</i>,1<i>R</i>,2<i>S</i>)-<i>rel</i>-α-Amino-2-carboxycyclopropaneacetic acid monohydrate |
Formula | C6 H11 N O5 |
Calculated formula | C6 H11 N O5 |
SMILES | [O-]C(=O)[C@H]([NH3+])[C@H]1[C@H](C1)C(=O)O.O.O=C([O-])[C@@H]([NH3+])[C@@H]1[C@@H](C1)C(=O)O.O |
Title of publication | Crystal structure of <i>cis</i>-2-(2-carboxycyclopropyl)glycine (CCG-III) monohydrate |
Authors of publication | Lindeman, Sergey; Wallock, Nathaniel J.; Donaldson, William A. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 7 |
Pages of publication | 844 - 846 |
a | 8.9688 ± 0.0008 Å |
b | 8.0063 ± 0.0008 Å |
c | 10.9628 ± 0.001 Å |
α | 90° |
β | 106.015 ± 0.004° |
γ | 90° |
Cell volume | 756.65 ± 0.12 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.021 |
Residual factor for significantly intense reflections | 0.0209 |
Weighted residual factors for significantly intense reflections | 0.0549 |
Weighted residual factors for all reflections included in the refinement | 0.0549 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240867.cif 2240867.hkl |
176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240867.cif 2240867.hkl |
139611 | 2015-06-25 | cif/ hkl/ Adding structures of 2240867 via cif-deposit CGI script. |
2240867.cif 2240867.hkl |
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