Crystallography Open Database

Information card for entry 7131081

Preview

Coordinates	7131081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F3 N O2
Calculated formula	C18 H14 F3 N O2
SMILES	c1cccc2[C@H]3[C@H]4[C@@H]([C@@H](c12)O3)[C@H](C(F)(F)F)N(c1ccccc1)O4.c1cccc2[C@@H]3[C@@H]4[C@H]([C@H](c12)O3)[C@@H](C(F)(F)F)N(c1ccccc1)O4
Title of publication	Additive-free synthesis of fused tricyclic cyanoisoxazolidines using <i>in situ</i> formed cyanonitrones.
Authors of publication	Jamali, Muhammad Fahad; Yadav, Usha; Babu, Mary Merlin Manjaly; Kant, Ruchir; Mohanan, Kishor
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	4
Pages of publication	446 - 449
a	9.1642 ± 0.0008 Å
b	8.5725 ± 0.0007 Å
c	19.4137 ± 0.0017 Å
α	90°
β	98.682 ± 0.003°
γ	90°
Cell volume	1507.7 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1727
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
281329 (current)	2023-03-04	cif/ Updating files of 7131081 Original log message: Adding full bibliography for 7131081.cif.	7131081.cif
279825	2022-12-10	cif/ Adding structures of 7131081 via cif-deposit CGI script.	7131081.cif