Crystallography Open Database

Information card for entry 4028763

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Structure parameters

Formula	C15 H14 O3
Calculated formula	C15 H14 O3
SMILES	O1[C@@H]2[C@@H]3C(=C\C(=O)OCC)/[C@@H]3[C@H]1c1c2cccc1.O1[C@H]2[C@H]3C(=C\C(=O)OCC)/[C@H]3[C@@H]1c1c2cccc1
Title of publication	Palladacycle-Catalyzed Methylenecyclopropanation of Bicyclic Alkenes with Propiolates
Authors of publication	Dong-Liang Mo; Teng Yuan; Chang-Hua Ding; Li-Xin Dai; Xue-Long Hou
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11470 - 11476
a	7.471 ± 0.006 Å
b	9.498 ± 0.007 Å
c	9.667 ± 0.007 Å
α	77.39 ± 0.014°
β	70.626 ± 0.013°
γ	86.718 ± 0.014°
Cell volume	631.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028763.cif
178466	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028763.cif
95098	2014-01-28	cif/ Adding structures of 4028763 via cif-deposit CGI script.	4028763.cif