Crystallography Open Database

Information card for entry 2238595

Preview

Coordinates	2238595.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>rac</i>-Methyl (3a<i>R</i>,4<i>S</i>,5<i>R</i>,7a<i>R</i>)-5,7a-bis(acetyloxy)-3-oxo-2-phenyloctahydro-1<i>H</i>-isoindole-4-carboxylate
Formula	C20 H23 N O7
Calculated formula	C20 H23 N O7
SMILES	O=C1N(C[C@]2(OC(=O)C)[C@H]1[C@@H]([C@H](OC(=O)C)CC2)C(=O)OC)c1ccccc1.O=C1N(C[C@@]2(OC(=O)C)[C@@H]1[C@H]([C@@H](OC(=O)C)CC2)C(=O)OC)c1ccccc1
Title of publication	<i>rac</i>-Methyl (3a<i>R</i>,4<i>S</i>,5<i>R</i>,7a<i>R</i>)-5,7a-bis(acetyloxy)-3-oxo-2-phenyloctahydro-1<i>H</i>-isoindole-4-carboxylate
Authors of publication	Toze, Flavien A. A.; Nikitina, Eugeniya V.; Zaytsev, Vladimir P.; Zubkov, Fedor I.; Khrustalev, Victor N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1555
a	12.3802 ± 0.0007 Å
b	18.3516 ± 0.001 Å
c	17.3596 ± 0.0009 Å
α	90°
β	102.749 ± 0.001°
γ	90°
Cell volume	3846.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	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.	2238595.cif
89528	2013-11-06	cif/ Adding structures of 2238595 via cif-deposit CGI script.	2238595.cif