Crystallography Open Database

Information card for entry 1503220

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Structure parameters

Formula	C20 H22 N2 O2
Calculated formula	C20 H22 N2 O2
SMILES	O=C1c2c(CC3(N1n1cccc1)C(=C)CCCC3)c(OC)ccc2
Title of publication	Decarbonylative cycloaddition of phthalimides with 1,3-dienes.
Authors of publication	Fujiwara, Kyohei; Kurahashi, Takuya; Matsubara, Seijiro
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4548 - 4551
a	9.174 ± 0.004 Å
b	17.881 ± 0.008 Å
c	10.373 ± 0.004 Å
α	90°
β	97.844 ± 0.008°
γ	90°
Cell volume	1685.7 ± 1.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1267
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503220.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503220.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503220.cif
37100	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503220 via cif-deposit CGI script.	1503220.cif