Crystallography Open Database

Information card for entry 4109580

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Structure parameters

Formula	C21 H21 N O6
Calculated formula	C21 H21 N O6
SMILES	O=C(OC)c1n2c(c(c1C(=O)OCC)C(=O)OCC)c1ccccc1cc2C
Title of publication	Synthesis of Pyrrolo-isoquinolines Related to the Lamellarins Using Silver-Catalyzed Cycloisomerization/Dipolar Cycloaddition
Authors of publication	Shun Su; John A. Porco
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7744 - 7745
a	10.606 ± 0.0012 Å
b	7.1299 ± 0.0008 Å
c	24.583 ± 0.003 Å
α	90°
β	94.177 ± 0.003°
γ	90°
Cell volume	1854 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109580.cif
178841	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95.	4109580.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109580.cif
58357	2012-05-28	cif/ Adding structures of 4109580 via cif-deposit CGI script.	4109580.cif