Crystallography Open Database

Information card for entry 7159285

Preview

Coordinates	7159285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 F5 N O4
Calculated formula	C16 H16 F5 N O4
SMILES	Fc1c(OC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C)c(F)c(F)c(F)c1F
Title of publication	Cyclization of <i>N</i>-Boc-(<i>E</i>)-α,β-unsaturated γ-amino acid active esters into <i>N</i>-Boc-(<i>Z</i>)-α,β-unsaturated γ-lactams through <i>E</i> → <i>Z</i> isomerization.
Authors of publication	Singh, Manjeet; Kumar, Manish; Nalawade, Sachin A.; Puneeth Kumar, DRGKoppalu R; Gopi, Hosahudya N.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	18
Pages of publication	3766 - 3769
a	6.2002 ± 0.0009 Å
b	9.3687 ± 0.0012 Å
c	15.799 ± 0.002 Å
α	101.093 ± 0.004°
β	99.079 ± 0.004°
γ	105.428 ± 0.004°
Cell volume	846.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
284327 (current)	2023-06-05	cif/ Updating files of 7159285, 7159286, 7159287, 7159288, 7159289, 7159290 Original log message: Adding full bibliography for 7159285--7159290.cif.	7159285.cif
282643	2023-04-15	cif/ Adding structures of 7159285, 7159286, 7159287, 7159288, 7159289, 7159290 via cif-deposit CGI script.	7159285.cif