Crystallography Open Database

Information card for entry 7062073

7062072 << 7062073 >> 7062074

Preview

Coordinates	7062073.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Substituted indole
Formula	C27 H35 N5 O7.5 S2
Calculated formula	C26 H27 N5 O2 S2
SMILES	S(c1c2c(n(c1NS(=O)(=O)c1ccc(cc1)C)C)cccc2)/C(=N\N=C\c1ccc(cc1)C)NC
Title of publication	BF3·OEt2 catalyzed S–H insertion reactions of α-diazo imidamides and enolizable thioamides under metal-free conditions
Authors of publication	Mangali, Rofin; Muthusamy, Sengodagounder
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	48
Pages of publication	23173 - 23178
a	11.3439 ± 0.0009 Å
b	11.8482 ± 0.0009 Å
c	12.3204 ± 0.0009 Å
α	97.38 ± 0.003°
β	112.378 ± 0.002°
γ	103.183 ± 0.003°
Cell volume	1447.6 ± 0.2 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	301.78 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	0.0527
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
280202 (current)	2023-01-06	cif/ Updating files of 7062073 Original log message: Adding full bibliography for 7062073.cif.	7062073.cif
279342	2022-11-17	cif/ Adding structures of 7062073 via cif-deposit CGI script.	7062073.cif