Crystallography Open Database

Information card for entry 7159765

Preview

Coordinates	7159765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 B O4 P
Calculated formula	C44 H50 B O4 P
SMILES	[P]([C@H](c1ccc(OC)cc1)c1oc(c(C(=O)c2ccccc2)c1c1ccc(OC)cc1)c1ccccc1)(C1CCCCC1)(C1CCCCC1)[BH3]
Title of publication	Towards tetrasubstituted furans through rearrangement and cyclodimerization of acetylenic ketones
Authors of publication	Dai, Zhenyun; Xu, Chenyong; Tian, Rongqiang; Duan, Zheng
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
Journal volume	22
Journal issue	6
Pages of publication	1172 - 1175
a	10.982 ± 0.002 Å
b	15.999 ± 0.003 Å
c	21.423 ± 0.004 Å
α	90 ± 0.03°
β	90 ± 0.03°
γ	90 ± 0.03°
Cell volume	3764 ± 1.2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.0453
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
290262 (current)	2024-03-04	cif/ Updating files of 7159765, 7159766 Original log message: Adding full bibliography for 7159765--7159766.cif.	7159765.cif
289046	2024-01-12	cif/ Adding structures of 7159765, 7159766 via cif-deposit CGI script.	7159765.cif