Crystallography Open Database

Information card for entry 1571946

1571945 << 1571946 >> 1571947

Preview

Coordinates	1571946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Br O2
Calculated formula	C18 H17 Br O2
Title of publication	Total synthesis, biological evaluation and biosynthetic re-evaluation of <i>Illicium</i>-derived neolignans.
Authors of publication	Arnold, Robert E.; Saska, Jan; Mesquita-Ribeiro, Raquel; Dajas-Bailador, Federico; Taylor, Laurence; Lewis, William; Argent, Stephen; Shao, Huiling; Houk, Kendall N.; Denton, Ross M.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	30
Pages of publication	11783 - 11793
a	17.6068 ± 0.0005 Å
b	7.4294 ± 0.0002 Å
c	12.3043 ± 0.0004 Å
α	90°
β	108.692 ± 0.003°
γ	90°
Cell volume	1524.61 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293772 (current)	2024-08-05	cif/ Updating files of 1571943, 1571944, 1571945, 1571946, 1571947, 1571948, 1571949, 1571950 Original log message: Adding full bibliography for 1571943--1571950.cif.	1571946.cif
292468	2024-06-20	cif/ Adding structures of 1571943, 1571944, 1571945, 1571946, 1571947, 1571948, 1571949, 1571950 via cif-deposit CGI script.	1571946.cif