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Information card for entry 1513321
Preview
Coordinates | 1513321.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H19.6667 Cl N4 O2.3333 |
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Calculated formula | C10 H19 Cl N4 O2.33333 |
SMILES | C1(=C(C(=O)C1=O)N(C)N)NCCC[NH+](C)C.O.[Cl-] |
Title of publication | Anion-π interactions in four-membered rings |
Authors of publication | Estarellas, Carolina; Rotger, M. Carmen; Capó, Magdalena; Quiñonero, David; Frontera, Antonio; Costa, Antoni; Deyà, Pere M. |
Journal of publication | Organic Letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 9 |
Pages of publication | 1987 - 1990 |
a | 13.3425 ± 0.0011 Å |
b | 25.354 ± 0.002 Å |
c | 13.6808 ± 0.0011 Å |
α | 90° |
β | 116.203 ± 0.002° |
γ | 90° |
Cell volume | 4152.4 ± 0.6 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1707 |
Residual factor for significantly intense reflections | 0.0702 |
Weighted residual factors for significantly intense reflections | 0.1755 |
Weighted residual factors for all reflections included in the refinement | 0.222 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 1503874 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
218668 (current) | 2019-09-21 | cif/1/ Marked entry 1513321 as a duplicate of entry 1503874. |
1513321.cif |
218667 | 2019-09-21 | cif/1/ Replaced data name '_cod_duplicate_entry' with '_cod_depositor_comments' in entries 1503874, 1513321. |
1513321.cif |
218666 | 2019-09-21 | cif/1/ Updated bibliographic information in entries 1503873-1503874, 1513321. |
1513321.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. |
1513321.cif |
108723 | 2014-04-03 | cif/1 Fixing formula and Z values |
1513321.cif |
99238 | 2014-01-30 | cif/ Adding structures of 1513321 via cif-deposit CGI script. |
1513321.cif |
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Users of the data should acknowledge the original authors of the
structural data.