Crystallography Open Database

Information card for entry 7159290

Preview

Coordinates	7159290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O3
Calculated formula	C16 H19 N O3
SMILES	O(C(=O)N1C(=O)C=CC1Cc1ccccc1)C(C)(C)C
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	6.146 ± 0.003 Å
b	14.129 ± 0.007 Å
c	16.674 ± 0.008 Å
α	90°
β	99.499 ± 0.014°
γ	90°
Cell volume	1428.1 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1915
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1772
Weighted residual factors for all reflections included in the refinement	0.271
Goodness-of-fit parameter for all reflections included in the refinement	0.79
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.	7159290.cif
282643	2023-04-15	cif/ Adding structures of 7159285, 7159286, 7159287, 7159288, 7159289, 7159290 via cif-deposit CGI script.	7159290.cif