Crystallography Open Database

Information card for entry 4034803

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Structure parameters

Formula	C14 H18 O2
Calculated formula	C14 H18 O2
SMILES	O[C@@H]1[C@@H](c2ccccc2)[C@H](C=C[C@H]1CO)C
Title of publication	Quinine-Promoted, Enantioselective Boron-Tethered Diels-Alder Reaction by Anomeric Control of Transition-State Conformation.
Authors of publication	Scholl, Katie; Dillashaw, John; Timpy, Evan; Lam, Yu-Hong; DeRatt, Lindsey; Benton, Tyler R.; Powell, Jacqueline P.; Houk, K. N.; Morgan, Jeremy B.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	10
Pages of publication	5756 - 5765
a	13.5592 ± 0.0003 Å
b	13.5592 ± 0.0003 Å
c	5.6888 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	905.77 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034803.cif
226323	2019-11-11	cif/ Adding structures of 4034803 via cif-deposit CGI script.	4034803.cif