Crystallography Open Database

Information card for entry 1571447

Preview

Coordinates	1571447.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'2,4-dibromo-6-(3,3-dimethyl-3H-indol-2-yl)phenol'
Formula	C16 H13 Br2 N O
Calculated formula	C16 H13 Br2 N O
SMILES	Brc1c(c(C2=Nc3c(C2(C)C)cccc3)cc(Br)c1)O
Title of publication	Experimental and theoretical comprehension of ESIPT fluorophores based on a 2-(2'-hydroxyphenyl)-3,3'-dimethylindole (HDMI) scaffold.
Authors of publication	Stoerkler, Timothée; Ulrich, Gilles; Retailleau, Pascal; Laurent, Adèle D; Jacquemin, Denis; Massue, Julien
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	19
Pages of publication	7206 - 7218
a	8.6747 ± 0.0005 Å
b	6.9706 ± 0.0005 Å
c	12.3186 ± 0.0006 Å
α	90°
β	107.234 ± 0.006°
γ	90°
Cell volume	711.44 ± 0.08 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0326
Weighted residual factors for all reflections included in the refinement	0.0347
Goodness-of-fit parameter for all reflections included in the refinement	1.0353
Diffraction radiation probe	x-ray
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
292889 (current)	2024-07-05	cif/ Updating files of 1571447, 1571448 Original log message: Adding full bibliography for 1571447--1571448.cif.	1571447.cif
291236	2024-04-17	cif/ Adding structures of 1571447, 1571448 via cif-deposit CGI script.	1571447.cif