Crystallography Open Database

Information card for entry 2226339

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Structure parameters

Chemical name	Ethyl (4a<i>R</i>,7<i>S</i>,8<i>S</i>,8a<i>S</i>)-1-oxo-7-phenyl- 3,4,4a,7,8,8a-hexahydro-1<i>H</i>-isochromene-8-carboxylate
Formula	C18 H20 O4
Calculated formula	C18 H20 O4
SMILES	O(CC)C(=O)[C@H]1[C@H](c2ccccc2)C=C[C@H]2[C@@H]1C(=O)OCC2.O(CC)C(=O)[C@@H]1[C@@H](c2ccccc2)C=C[C@@H]2[C@H]1C(=O)OCC2
Title of publication	Ethyl (4a<i>R</i>,7<i>S</i>,8<i>S</i>,8a<i>S</i>)-1-oxo-7-phenyl-3,4,4a,7,8,8a-hexahydro-1<i>H</i>-isochromene-8-carboxylate
Authors of publication	Jiang, Xiu Qing; Wu, Jin-Long
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	6
Pages of publication	o1367
a	15.5513 ± 0.0012 Å
b	9.9178 ± 0.0007 Å
c	21.1542 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3262.7 ± 0.4 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1259
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181184 (current)	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 2/22/63.	2226339.cif 2226339.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.	2226339.cif 2226339.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2226339.cif 2226339.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.	2226339.cif 2226339.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226339.cif 2226339.hkl
1452	2010-10-08	hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt.	2226339.cif 2226339.hkl
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2226339.cif