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Information card for entry 2228618
Preview
Coordinates | 2228618.cif |
---|---|
Structure factors | 2228618.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (<i>S</i>)-3-Bromo-4-diallylamino-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)- 2-isopropyl-5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one |
---|---|
Formula | C20 H30 Br N O3 |
Calculated formula | C20 H30 Br N O3 |
SMILES | BrC1=C([C@@H](O[C@H]2[C@H](C(C)C)CC[C@H](C2)C)OC1=O)N(CC=C)CC=C |
Title of publication | (<i>S</i>)-3-Bromo-4-diallylamino-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one |
Authors of publication | Fu, Jian-Hua; Wang, Zhao-Yang; Li, Jian-Xiao; Tan, Yue-He |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o3277 |
a | 8.5215 ± 0.0016 Å |
b | 11.934 ± 0.002 Å |
c | 20.603 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2095.2 ± 0.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0652 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0695 |
Weighted residual factors for all reflections included in the refinement | 0.0754 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228618.cif 2228618.hkl |
181207 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228618.cif 2228618.hkl |
176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228618.cif 2228618.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228618.cif 2228618.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. | 2228618.cif 2228618.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228618.cif 2228618.hkl |
11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228618.cif 2228618.hkl |
5805 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228612, 2228613, 2228614, 2228615, 2228616, 2228617, 2228618, 2228619, 2228620, 2228621 via cif-deposit CGI script. |
2228618.cif |
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Users of the data should acknowledge the original authors of the
structural data.