Crystallography Open Database

Information card for entry 1569480

Preview

Coordinates	1569480.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl (E)-3-(3-((3-(2-cyanophenyl)-2,5-dimethyl-1H-indol-1-yl)sulfonyl)-5-methylphenyl)acrylate
Formula	C29.5 H28 N2 O4.5 S
Calculated formula	C29.5 H28 N2 O4.5 S
Title of publication	Macrocyclization <i>via</i> remote <i>meta</i>-selective C-H olefination using a practical indolyl template.
Authors of publication	Zhang, Pengfei; Jiang, Zhiwei; Fan, Zhoulong; Li, Guoshuai; Ma, Qingxue; Huang, Jun; Tang, Jinghong; Xu, Xiaohua; Yu, Jin-Quan; Jin, Zhong
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	31
Pages of publication	8279 - 8287
a	21.8311 ± 0.0011 Å
b	8.2255 ± 0.0004 Å
c	29.1754 ± 0.0014 Å
α	90°
β	93.759 ± 0.004°
γ	90°
Cell volume	5227.8 ± 0.4 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1549
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.2054
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286065 (current)	2023-09-05	cif/ Updating files of 1569480 Original log message: Adding full bibliography for 1569480.cif.	1569480.cif
285088	2023-07-08	cif/ Adding structures of 1569480 via cif-deposit CGI script.	1569480.cif