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Information card for entry 2230325
Preview
Coordinates | 2230325.cif |
---|---|
Structure factors | 2230325.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (1<i>R</i>,2<i>S</i>)-[(<i>R</i>)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-ethynylcyclopropane-1-carboxylate |
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Formula | C26 H18 O3 |
Calculated formula | C26 H18 O3 |
SMILES | Oc1ccc2ccccc2c1c1c(OC(=O)[C@@H]2C[C@@H]2C#C)ccc2ccccc12 |
Title of publication | (1<i>R</i>,2<i>S</i>)-[(<i>R</i>)-1-(2-Hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-ethynylcyclopropane-1-carboxylate |
Authors of publication | Fan, Jinlong; Qin, Zhaohai |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 6 |
Pages of publication | o1342 |
a | 8.0376 ± 0.0011 Å |
b | 12.06 ± 0.0017 Å |
c | 20.324 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1970.1 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0336 |
Residual factor for significantly intense reflections | 0.0319 |
Weighted residual factors for significantly intense reflections | 0.0723 |
Weighted residual factors for all reflections included in the refinement | 0.0735 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 1.54186 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230325.cif 2230325.hkl |
181225 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/03. |
2230325.cif 2230325.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230325.cif 2230325.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230325.cif 2230325.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230325.cif 2230325.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230325.cif 2230325.hkl |
22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230325.cif 2230325.hkl |
22303 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230325 via cif-deposit CGI script. |
2230325.cif |
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Users of the data should acknowledge the original authors of the
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