Crystallography Open Database

Information card for entry 1568530

Preview

Coordinates	1568530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N O5 S
Calculated formula	C27 H23 N O5 S
SMILES	S(=O)(=O)(/C=C/c1cc(/C=C(COc2c(C#N)cccc2)/C(=O)OC)c(cc1)C)c1ccccc1
Title of publication	Distal <i>meta</i>-C-H functionalization of α-substituted cinnamates.
Authors of publication	Bakthadoss, Manickam; Reddy, Tadiparthi Thirupathi
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	22
Pages of publication	5880 - 5886
a	8.2408 ± 0.0005 Å
b	10.2565 ± 0.0005 Å
c	15.3407 ± 0.0007 Å
α	88.527 ± 0.004°
β	77.996 ± 0.004°
γ	72.445 ± 0.005°
Cell volume	1208.25 ± 0.12 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 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	0.0765
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284895 (current)	2023-07-05	cif/ Updating files of 1568529, 1568530, 1568531 Original log message: Adding full bibliography for 1568529--1568531.cif.	1568530.cif
281117	2023-02-24	cif/ Adding structures of 1568529, 1568530, 1568531 via cif-deposit CGI script.	1568530.cif