Crystallography Open Database

Information card for entry 1571474

Preview

Coordinates	1571474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 Cl N O4
Calculated formula	C27 H18 Cl N O4
SMILES	Clc1c(c2c(oc3ccc4ccc5O[C@H](N(=O)=O)[C@H](c5c4c23)c2ccccc2)C)cccc1.Clc1c(c2c(oc3ccc4ccc5O[C@@H](N(=O)=O)[C@@H](c5c4c23)c2ccccc2)C)cccc1
Title of publication	Padlocking dihydrofurannulation for the control of small degree of helicity built on a fused-tetracyclic core.
Authors of publication	Gaucherand, Arthur; Yen-Pon, Expédite; García-López, Diego; Naubron, Jean-Valère; Chentouf, Sara; Giorgi, Michel; Humbel, Stéphane; Jean, Marion; Rodriguez, Jean; Bonne, Damien
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	19
Pages of publication	7300 - 7307
a	15.316 ± 0.0005 Å
b	9.2552 ± 0.0002 Å
c	16.7635 ± 0.0005 Å
α	90°
β	112.958 ± 0.004°
γ	90°
Cell volume	2188.05 ± 0.13 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
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	0.0671
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1692
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
292887 (current)	2024-07-05	cif/ Updating files of 1571472, 1571473, 1571474, 1571475, 1571476, 1571477, 1571478 Original log message: Adding full bibliography for 1571472--1571478.cif.	1571474.cif
291318	2024-04-23	cif/ Adding structures of 1571472, 1571473, 1571474, 1571475, 1571476, 1571477, 1571478 via cif-deposit CGI script.	1571474.cif