Crystallography Open Database

Information card for entry 4517550

Preview

Coordinates	4517550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N2 O S
Calculated formula	C11 H14 N2 O S
Title of publication	Microwave-Assisted <i>N</i>-Allylation/Homoallylation-RCM Approach: Access to Pyrrole-, Pyridine-, or Azepine-Appended (Het)aryl Aminoamides.
Authors of publication	Novanna, Motakatla; Kannadasan, Sathananthan; Shanmugam, Ponnusamy
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	15
Pages of publication	8515 - 8522
a	14.8009 ± 0.0003 Å
b	11.9949 ± 0.0003 Å
c	15.0518 ± 0.0005 Å
α	90°
β	114.048 ± 0.002°
γ	90°
Cell volume	2440.29 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1169
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
251430 (current)	2020-05-04	cif/ Updating files of 4517549, 4517550 Original log message: Adding full bibliography for 4517549--4517550.cif.	4517550.cif
250446	2020-04-08	cif/ Adding structures of 4517550 via cif-deposit CGI script.	4517550.cif