Crystallography Open Database

Information card for entry 7133049

Preview

Coordinates	7133049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H12 B F15 N4 O2
Calculated formula	C35 H12 B F15 N4 O2
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B]1(N2N(C(C3=[N]1Cc1ccccc31)c1c(F)c(F)c(F)c(F)c1F)C(=O)N(c1ccccc1)C2=O)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Hetero Diels-Alder reactions of isolable <i>N</i>-borylenamines.
Authors of publication	Liang, Pei; Wei, Junhui; Wei, Yongliang; Wang, Xue; Liu, Fei; Wang, Tongdao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	46
Pages of publication	5964 - 5967
a	12.0468 ± 0.0002 Å
b	16.3233 ± 0.0003 Å
c	15.715 ± 0.0003 Å
α	90°
β	95.2169 ± 0.0016°
γ	90°
Cell volume	3077.45 ± 0.1 Å³
Cell temperature	300.15 K
Ambient diffraction temperature	300.15 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	0.0592
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292801 (current)	2024-07-05	cif/ Updating files of 7133047, 7133048, 7133049, 7133050, 7133051, 7133052, 7133053, 7133054 Original log message: Adding full bibliography for 7133047--7133054.cif.	7133049.cif
291826	2024-05-14	cif/ Adding structures of 7133047, 7133048, 7133049, 7133050, 7133051, 7133052, 7133053, 7133054 via cif-deposit CGI script.	7133049.cif