Crystallography Open Database

Information card for entry 4124284

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Structure parameters

Formula	C13 H14 O2
Calculated formula	C13 H14 O2
Title of publication	Practical Pd(II)-Catalyzed C-H Alkylation with Epoxides: One-Step Syntheses of 3,4-Dihydroisocoumarins.
Authors of publication	Cheng, Guolin; Li, Tuan-Jie; Yu, Jin-Quan
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	34
Pages of publication	10950 - 10953
a	6.0063 ± 0.0004 Å
b	12.1809 ± 0.001 Å
c	14.037 ± 0.001 Å
α	90°
β	95.397 ± 0.002°
γ	90°
Cell volume	1022.42 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
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	0.0509
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124284.cif
154648	2015-09-06	cif/ Updating files of 4124284 Original log message: Adding full bibliography for 4124284.cif.	4124284.cif
153529	2015-08-20	cif/ Adding structures of 4124284 via cif-deposit CGI script.	4124284.cif