Crystallography Open Database

Information card for entry 1567645

Preview

Coordinates	1567645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 Br O4
Calculated formula	C21 H29 Br O4
SMILES	Brc1ccc(cc1)C(=O)OC(C)(C)[C@H]1O[C@@H]2[C@@](OC(C)(C)CC2)(CC1)C.Brc1ccc(cc1)C(=O)OC(C)(C)[C@@H]1O[C@H]2[C@](OC(C)(C)CC2)(CC1)C
Title of publication	Decoded fingerprints of hyperresponsive, expanding product space: polyether cascade cyclizations as tools to elucidate supramolecular catalysis
Authors of publication	Chen, Hao; Li, Tian-Ren; Sakai, Naomi; Besnard, Celine; Guénée, Laure; Pupier, Marion; Viger-Gravel, Jasmine; Tiefenbacher, Konrad; Matile, Stefan
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	35
Pages of publication	10273 - 10280
a	14.0432 ± 0.0005 Å
b	7.0309 ± 0.0003 Å
c	21.1186 ± 0.0008 Å
α	90°
β	100.447 ± 0.004°
γ	90°
Cell volume	2050.61 ± 0.14 Å³
Cell temperature	119.99 ± 0.1 K
Ambient diffraction temperature	119.99 ± 0.1 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	0.0264
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
277845 (current)	2022-09-15	cif/ Adding structures of 1567641, 1567642, 1567643, 1567644, 1567645, 1567646, 1567647 via cif-deposit CGI script.	1567645.cif