Crystallography Open Database

Information card for entry 1506085

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Structure parameters

Formula	C20 H20 N2 O4
Calculated formula	C20 H20 N2 O4
SMILES	O=C(OC)c1c(c2n(c1C(=O)OC)ccn2C)C(=C)c1ccc(cc1)C
Title of publication	Novel annulation reactions of aryl methyl ketenes with zwitterions derived from dimethyl acetylenedicarboxylate and N-alkylimidazoles.
Authors of publication	Ma, Cheng; Ding, Hanfeng; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	3133 - 3136
a	9.608 ± 0.005 Å
b	9.883 ± 0.005 Å
c	10.123 ± 0.004 Å
α	82.041 ± 0.019°
β	80.51 ± 0.019°
γ	75.84 ± 0.02°
Cell volume	914.4 ± 0.8 Å³
Cell temperature	296 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506085.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506085.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506085.cif
47985	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506085 via cif-deposit CGI script.	1506085.cif