Crystallography Open Database

Information card for entry 4033756

Preview

Coordinates	4033756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 B F2 N4 O3
Calculated formula	C32 H39 B F2 N4 O3
SMILES	F[B]1(F)[n]2c(c3c(c2=Cc2n1c(c(c2C)C(=O)OCC)C)ccn(c3=O)CCCC)/C=C/N(C)C.Cc1ccccc1
Title of publication	Flexible BODIPY Platform That Offers an Unexpected Regioselective Heterocyclization Reaction toward Preparation of 2-Pyridone[ a]-Fused BODIPYs.
Authors of publication	Didukh, Natalia O.; Yakubovskyi, Viktor P.; Zatsikha, Yuriy V.; Rohde, Gregory T.; Nemykin, Victor N.; Kovtun, Yuriy P.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	2133 - 2147
a	15.103 ± 0.0005 Å
b	12.2789 ± 0.0003 Å
c	16.4063 ± 0.0012 Å
α	90°
β	95.27 ± 0.007°
γ	90°
Cell volume	3029.7 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.2199
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.2937
Goodness-of-fit parameter for all reflections included in the refinement	0.918
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222331 (current)	2019-11-04	cif/ Adding structures of 4033756 via cif-deposit CGI script.	4033756.cif