Crystallography Open Database

Information card for entry 4032645

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Structure parameters

Formula	C21 H22 B2 F3 N O2
Calculated formula	C21 H22 B2 F3 N O2
SMILES	FC(F)(F)c1ccc(cc1)B1Nc2c(C=C1)cccc2B1OC(C(O1)(C)C)(C)C
Title of publication	Regioselective Diversification of 2,1-Borazaronaphthalenes: Unlocking Isosteric Space via C–H Activation
Authors of publication	Davies, Geraint H. M.; Jouffroy, Matthieu; Sherafat, Fatemeh; Saeednia, Borna; Howshall, Casey; Molander, Gary A.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2017
a	16.0412 ± 0.0006 Å
b	9.7859 ± 0.0003 Å
c	12.6241 ± 0.0005 Å
α	90°
β	98.193 ± 0.001°
γ	90°
Cell volume	1961.47 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
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.	4032645.cif
198764	2017-07-18	cif/ Adding structures of 4032645 via cif-deposit CGI script.	4032645.cif