Crystallography Open Database

Information card for entry 7159780

Preview

Coordinates	7159780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N O3
Calculated formula	C18 H20 O4
SMILES	O1C2=C(C(=O)CCC2)[C@@H]2c3ccc(OC)c(OC)c3C[C@H]1C2.O1C2=C(C(=O)CCC2)[C@H]2c3ccc(OC)c(OC)c3C[C@@H]1C2
Title of publication	One-pot synthesis of benzofused 8-oxabicyclo[3.3.1]nonanes <i>via</i> GaCl<sub>3</sub>-mediated cyclocondensation of <i>o</i>-allylbenzaldehydes and 1,3-dicarbonyl synthons.
Authors of publication	Chang, Meng-Yang; Lee, Yan-Ling
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	8
Pages of publication	1646 - 1653
a	7.7589 ± 0.0004 Å
b	10.0726 ± 0.0007 Å
c	18.9645 ± 0.001 Å
α	90°
β	95.207 ± 0.005°
γ	90°
Cell volume	1476 ± 0.15 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0845
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
290257 (current)	2024-03-04	cif/ Updating files of 7159780, 7159781, 7159782 Original log message: Adding full bibliography for 7159780--7159782.cif.	7159780.cif
289200	2024-01-30	cif/ Adding structures of 7159780, 7159781, 7159782 via cif-deposit CGI script.	7159780.cif