Crystallography Open Database

Information card for entry 1571358

Preview

Coordinates	1571358.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	lxc-200-3
Formula	C40 H40 Br N9 O4
Calculated formula	C40 H40 Br N9 O4
SMILES	Brc1ccc(CN2c3nc(OC)nc(n3)N(c3c(OCc4ccccc4)c(N(c4nc(Oc5cc2ccc5)nc(OC)n4)C)cc(C(C)(C)C)c3)C)cc1
Title of publication	<i>De novo</i> synthesis of inherently chiral heteracalix[4]aromatics from enantioselective macrocyclization enabled by chiral phosphoric acid-catalyzed intramolecular S<sub>N</sub>Ar reaction.
Authors of publication	Li, Xing-Chi; Cheng, Ying; Wang, Xu-Dong; Tong, Shuo; Wang, Mei-Xiang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	10
Pages of publication	3610 - 3615
a	11.1997 ± 0.0001 Å
b	11.6776 ± 0.0002 Å
c	15.8142 ± 0.0003 Å
α	74.25 ± 0.002°
β	73.224 ± 0.001°
γ	70.731 ± 0.002°
Cell volume	1833.45 ± 0.06 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
290771 (current)	2024-04-04	cif/ Adding structures of 1571356, 1571357, 1571358, 1571359, 1571360, 1571361 via cif-deposit CGI script.	1571358.cif