Crystallography Open Database

Information card for entry 1570132

Preview

Coordinates	1570132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H25 Br O6
Calculated formula	C34 H25 Br O6
SMILES	Brc1ccc(cc1)CO[C@](c1ccccc1)([C@@H](c1c(=O)oc2c(c1O)cccc2)C#Cc1ccccc1)C(=O)OC.Brc1ccc(CO[C@](c2ccccc2)(C(=O)OC)[C@H](c2c(=O)oc3c(c2O)cccc3)C#Cc2ccccc2)cc1
Title of publication	Construction of 4-hydroxycoumarin derivatives with adjacent quaternary and tertiary stereocenters <i>via</i> ternary catalysis.
Authors of publication	Zhang, Mengchu; Zhang, Tianyuan; Yu, Sifan; Qiu, Huang; Yusuf, Abdulla; Xu, Xinfang; Qian, Yu; Hu, Wenhao
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	42
Pages of publication	11850 - 11857
a	8.6733 ± 0.0003 Å
b	17.8722 ± 0.0004 Å
c	19.6955 ± 0.0005 Å
α	66.991 ± 0.002°
β	86.552 ± 0.002°
γ	87.993 ± 0.002°
Cell volume	2804.82 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2185
Weighted residual factors for all reflections included in the refinement	0.2223
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1570132.cif
287302	2023-11-06	cif/ Updating files of 1570130, 1570131, 1570132, 1570133 Original log message: Adding full bibliography for 1570130--1570133.cif.	1570132.cif
286989	2023-10-17	cif/ Adding structures of 1570130, 1570131, 1570132, 1570133 via cif-deposit CGI script.	1570132.cif