Crystallography Open Database

Information card for entry 4126012

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Structure parameters

Formula	C20 H27 B O5
Calculated formula	C20 H27 B O5
SMILES	B1(C(=C2[C@H](COC2)C)c2ccc(cc2)C(=O)OC)OC(C(O1)(C)C)(C)C
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	6.1827 ± 0.0004 Å
b	16.2477 ± 0.0009 Å
c	18.7515 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1883.68 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4126012.cif
197419	2017-06-05	cif/ Updating files of 4126012, 4126013, 4126014 Original log message: Adding full bibliography for 4126012--4126014.cif.	4126012.cif
196529	2017-05-06	cif/ Adding structures of 4126012 via cif-deposit CGI script.	4126012.cif