Crystallography Open Database

Information card for entry 4116282

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Structure parameters

Formula	C14 H18 O2
Calculated formula	C14 H18 O2
SMILES	O[C@@H]1[C@H](CC=C[C@H]1CCO)c1ccccc1.O[C@H]1[C@@H](CC=C[C@@H]1CCO)c1ccccc1
Title of publication	Alkenylboronate Tethered Intramolecular Diels-Alder Reactions
Authors of publication	Robert A. Batey; Avinash N. Thadani; Alan J. Lough
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	450 - 451
a	11.267 ± 0.001 Å
b	5.48 ± 0.001 Å
c	19.522 ± 0.001 Å
α	90°
β	94.15 ± 0.03°
γ	90°
Cell volume	1202.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0698
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116282.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116282.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116282.cif
70877	2013-01-10	cif/ Adding structures of 4116282 via cif-deposit CGI script.	4116282.cif