Crystallography Open Database

Information card for entry 1504290

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Structure parameters

Formula	C28 H32 N2 O3
Calculated formula	C28 H32 N2 O3
SMILES	O(CC)CC.O(C(=O)[C@@]1(CC(=C)CC(C#N)(C#N)C[C@H]1c1ccccc1)c1ccccc1)C.O(CC)CC.O(C(=O)[C@]1(CC(=C)CC(C#N)(C#N)C[C@@H]1c1ccccc1)c1ccccc1)C
Title of publication	Palladium-catalyzed decarboxylative [4 + 3] cyclization of gamma-methylidene-delta-valerolactones with 1,1-dicyanocyclopropanes.
Authors of publication	Shintani, Ryo; Murakami, Masataka; Tsuji, Takaoki; Tanno, Hideyuki; Hayashi, Tamio
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	24
Pages of publication	5642 - 5645
a	12.587 ± 0.003 Å
b	12.897 ± 0.004 Å
c	30.669 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4979 ± 2 Å³
Cell temperature	123.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
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.	1504290.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.	1504290.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504290.cif
39575	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504290 via cif-deposit CGI script.	1504290.cif