Crystallography Open Database

Information card for entry 4133924

Preview

Coordinates	4133924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 B Cl3 O5
Calculated formula	C32 H38 B Cl3 O5
SMILES	ClC(Cl)Cl.O1C(C)(C(OB1c1ccc(C(=O)Oc2cc3c([C@@H]4[C@H]([C@H]5[C@](C(=O)CC5)(C)CC4)CC3)cc2)cc1)(C)C)C
Title of publication	Visible Light-Induced Borylation of C-O, C-N, and C-X Bonds.
Authors of publication	Jin, Shengfei; Dang, Hang T.; Haug, Graham C.; He, Ru; Nguyen, Viet D.; Nguyen, Vu T.; Arman, Hadi D.; Schanze, Kirk S.; Larionov, Oleg V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	3
Pages of publication	1603 - 1613
a	9.4219 ± 0.0003 Å
b	11.3625 ± 0.0003 Å
c	16.4678 ± 0.0004 Å
α	104.315 ± 0.002°
β	92.465 ± 0.002°
γ	114.483 ± 0.003°
Cell volume	1533.34 ± 0.09 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
247535 (current)	2020-02-04	cif/ Updating files of 4133912, 4133913, 4133914, 4133915, 4133916, 4133917, 4133918, 4133919, 4133920, 4133921, 4133922, 4133923, 4133924, 4133925, 4133926, 4133927, 4133928, 4133929, 4133930, 4133931, 4133932, 4133933 Original log message: Adding full bibliography for 4133912--4133933.cif.	4133924.cif
246692	2020-01-11	cif/ Adding structures of 4133924 via cif-deposit CGI script.	4133924.cif