Crystallography Open Database

Information card for entry 2311554

Preview

Coordinates	2311554.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(4,4-Difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-<i>s</i>-indacen-3-yl)propanoic acid
Formula	C14 H15 B F2 N2 O2
Calculated formula	C14 H15 B F2 N2 O2
SMILES	F[B]1(F)[n]2c(ccc2=Cc2n1c(cc2C)C)CCC(=O)O
Title of publication	Crystal structure of 3-(4,4-di-fluoro-5,7-dimethyl-4-bora-3a,4a-di-aza-<i>s</i>-indacen-3-yl)propanoic acid.
Authors of publication	Kato, Takuma; Doi, Mitsunobu
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1974 - 1976
a	7.9474 ± 0.0003 Å
b	27.3202 ± 0.0009 Å
c	6.3886 ± 0.0002 Å
α	90°
β	103.903 ± 0.003°
γ	90°
Cell volume	1346.48 ± 0.08 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	0.0376
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
245977 (current)	2019-12-25	cif/ Adding structures of 2311554 via cif-deposit CGI script.	2311554.cif