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Information card for entry 1508393
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Coordinates | 1508393.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | Benzyl[(1S)-1-(5-Amino-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate |
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Formula | C18 H18 N4 O3 |
Calculated formula | C18 H18 N4 O3 |
SMILES | O=C(OCc1ccccc1)N[C@@H](Cc1ccccc1)c1oc(nn1)N |
Title of publication | Synthesis and Crystal Structure of Benzyl [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate |
Authors of publication | Lοser, Reik; Nieger, Martin; Gυtschow, Michael |
Journal of publication | Crystals |
Year of publication | 2012 |
Journal volume | 2 |
Journal issue | 3 |
Pages of publication | 1201 - 1209 |
a | 9.8152 ± 0.0002 Å |
b | 9.6305 ± 0.0002 Å |
c | 9.8465 ± 0.0002 Å |
α | 90° |
β | 116.785 ± 0.001° |
γ | 90° |
Cell volume | 830.88 ± 0.03 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 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 | 0.034 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0607 |
Weighted residual factors for all reflections included in the refinement | 0.0621 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508393.cif |
176729 | 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. |
1508393.cif |
130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1508393.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508393.cif |
68965 | 2012-11-28 | cif/ Adding structures of 1508393 via cif-deposit CGI script. |
1508393.cif |
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Users of the data should acknowledge the original authors of the
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