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Information card for entry 8102322
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| Coordinates | 8102322.cif |
|---|---|
| External links | PubChem |
| Formula | C8 H7 N3 O4 |
|---|---|
| Calculated formula | C8 H7 N3 O4 |
| SMILES | O=C1O/C(=C\CN=N#N)C2=C1OCCO2 |
| Title of publication | Crystal structure of (7Z)-7-(2-azidoethylidene)-2,3- dihydrofuro[3,4-b] [1,4]dioxin-5(7H)-one, C8H7N3O4 |
| Authors of publication | Andreas Ries; Jürgen Sander; Christian Neis; Anton Zaschka; Bernd Morgenstern; Kaspar Hegetschweiler |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 4 |
| Pages of publication | 377 |
| a | 18.654 ± 0.002 Å |
| b | 3.8526 ± 0.0005 Å |
| c | 12.0746 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 867.76 ± 0.18 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0608 |
| Weighted residual factors for all reflections included in the refinement | 0.0627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102322.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102322.cif |
| 176728 | 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 8. |
8102322.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102322.cif |
| 13061 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102322 via cif-deposit CGI script. |
8102322.cif |
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