Crystallography Open Database

Information card for entry 4126014

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Structure parameters

Formula	C19 H24 O4
Calculated formula	C19 H24 O4
SMILES	OC[C@H]1COC2(C\1=C/c1ccccc1)CCC1(OCCO1)CC2
Title of publication	Cobalt-Catalyzed Asymmetric Hydroboration/Cyclization of 1,6-Enynes with Pinacolborane.
Authors of publication	Yu, Songjie; Wu, Caizhi; Ge, Shaozhong
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	19
Pages of publication	6526 - 6529
a	20.4847 ± 0.0008 Å
b	20.4847 ± 0.0008 Å
c	6.8358 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	2484.16 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
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.	4126014.cif
197419	2017-06-05	cif/ Updating files of 4126012, 4126013, 4126014 Original log message: Adding full bibliography for 4126012--4126014.cif.	4126014.cif
196531	2017-05-06	cif/ Adding structures of 4126014 via cif-deposit CGI script.	4126014.cif