Crystallography Open Database

Information card for entry 7132459

Preview

Coordinates	7132459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H31 Br O6
Calculated formula	C32 H31 Br O6
SMILES	Brc1c([C@@H](c2c(c3OCOc3cc2)COCc2ccccc2)CCO)c(OCc2ccccc2)c(OC)cc1
Title of publication	Intramolecular Ni-catalyzed reductive coupling enables enantiodivergent synthesis of linoxepin.
Authors of publication	Liu, Zi-Hao; Xiao, Jian; Zhai, Qian-Qian; Tang, Xi; Xu, Li-Jun; Zhuang, Zhi-Yuan; Wang, Ya-Wen; Peng, Yu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	6
Pages of publication	694 - 697
a	10.845 ± 0.0005 Å
b	11.7874 ± 0.0006 Å
c	11.0385 ± 0.0005 Å
α	90°
β	97.286 ± 0.005°
γ	90°
Cell volume	1399.71 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
289360 (current)	2024-02-04	cif/ Updating files of 7132459, 7132460, 7132461 Original log message: Adding full bibliography for 7132459--7132461.cif.	7132459.cif
288223	2023-12-12	cif/ Adding structures of 7132459, 7132460, 7132461 via cif-deposit CGI script.	7132459.cif