Crystallography Open Database

Information card for entry 7157714

Preview

Coordinates	7157714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H38 N2 O3 S
Calculated formula	C37 H38 N2 O3 S
SMILES	c1(ccccc1)S(=O)(=O)n1cc(c2c1cccc2)C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)c1c[nH]c2c1cccc2
Title of publication	Catalyst-free 1,6-conjugate addition of indoles and 4-hydroxycoumarins to <i>para</i>-quinone methides: synthesis of unsymmetrical triarylmethanes.
Authors of publication	Kumaran, Subramani; Prabhakaran, Mohan; Mariyammal, Narayanan; Parthasarathy, Kanniyappan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	39
Pages of publication	7837 - 7841
a	12.3228 ± 0.0014 Å
b	13.5824 ± 0.0012 Å
c	19.942 ± 0.002 Å
α	90°
β	104.136 ± 0.003°
γ	90°
Cell volume	3236.7 ± 0.6 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	0.1282
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
258959 (current)	2020-11-06	cif/ Updating files of 7157714 Original log message: Adding full bibliography for 7157714.cif.	7157714.cif
256645	2020-09-23	cif/ Adding structures of 7157714 via cif-deposit CGI script.	7157714.cif