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Information card for entry 1508365
Preview
Coordinates | 1508365.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C21 H24 N2 O5 |
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Calculated formula | C21 H24 N2 O5 |
SMILES | C(OC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C)c1ccccc1 |
Title of publication | Crystal Structure of the N-Benzyloxycarbonyl-alanyl-phenylalanyl-methyl Ester: The Importance of the H-Bonding Pattern |
Authors of publication | Alfonso, Ignacio; Bolte, Michael; Burguete, M. Isabel; Luis, Santiago V. |
Journal of publication | Crystals |
Year of publication | 2011 |
Journal volume | 1 |
Journal issue | 3 |
Pages of publication | 163 - 170 |
a | 5.0655 ± 0.0006 Å |
b | 8.4614 ± 0.0008 Å |
c | 46.856 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2008.3 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.091 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for significantly intense reflections | 0.0603 |
Weighted residual factors for all reflections included in the refinement | 0.0697 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.73 |
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. |
1508365.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. |
1508365.cif |
132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
1508365.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508365.cif |
68798 | 2012-11-20 | cif/ Adding structures of 1508365 via cif-deposit CGI script. |
1508365.cif |
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Users of the data should acknowledge the original authors of the
structural data.