Crystallography Open Database

Information card for entry 4134297

Preview

Coordinates	4134297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C130.13 H172.26 Br1.07 O12.53
Calculated formula	C130.128 H172.256 Br1.064 O12.532
Title of publication	Molecular Recognition and Cocrystallization of Methylated and Halogenated Fragments of Danicalipin A by Enantiopure Alleno-Acetylenic Cage Receptors.
Authors of publication	Gropp, Cornelius; Fischer, Stefan; Husch, Tamara; Trapp, Nils; Carreira, Erick M.; Diederich, François
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	10
Pages of publication	4749 - 4755
a	15.6234 ± 0.0001 Å
b	18.7658 ± 0.0001 Å
c	43.5913 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	12780.3 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.077
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.2104
Weighted residual factors for all reflections included in the refinement	0.2149
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
250050 (current)	2020-04-04	cif/ Updating files of 4134283, 4134284, 4134285, 4134286, 4134287, 4134288, 4134289, 4134290, 4134291, 4134292, 4134293, 4134294, 4134295, 4134296, 4134297, 4134298 Original log message: Adding full bibliography for 4134283--4134298.cif.	4134297.cif
248611	2020-03-03	cif/ Adding structures of 4134297 via cif-deposit CGI script.	4134297.cif