Crystallography Open Database

Information card for entry 4125452

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Structure parameters

Formula	C23 H29 B O3
Calculated formula	C23 H29 B O3
SMILES	O1C(C(OB1[C@@H]1[C@@H]([C@H]1c1ccccc1)COCc1ccccc1)(C)C)(C)C.O1C(C(OB1[C@H]1[C@H]([C@@H]1c1ccccc1)COCc1ccccc1)(C)C)(C)C
Title of publication	Diastereoselective Borocyclopropanation of Allylic Ethers Using a Boromethylzinc Carbenoid.
Authors of publication	Benoit, Guillaume; Charette, André B
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	4
Pages of publication	1364 - 1367
a	10.6749 ± 0.0006 Å
b	8.3751 ± 0.0005 Å
c	23.18 ± 0.0013 Å
α	90°
β	100.208 ± 0.002°
γ	90°
Cell volume	2039.6 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0342
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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.	4125452.cif
193498	2017-03-04	cif/ Updating files of 4125452 Original log message: Adding full bibliography for 4125452.cif.	4125452.cif
192525	2017-03-01	cif/ Adding structures of 4125452 via cif-deposit CGI script.	4125452.cif