Crystallography Open Database

Information card for entry 2023146

2023145 << 2023146 >> 2023147

Preview

Coordinates	2023146.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(Bromomethyl)-3-methyl-1-(phenylsulfonyl)-1<i>H</i>-indole
Formula	C16 H14 Br N O2 S
Calculated formula	C16 H14 Br N O2 S
Title of publication	The crystal structures and Hirshfeld surface analysis of three new bromo-substituted 3-methyl-1-(phenylsulfonyl)-1H-indole derivatives
Authors of publication	Madhan, S.; NizamMohideen, M.; Harikrishnan, K.; MohanaKrishnan, Arasambattu K.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	6
Pages of publication	682 - 690
a	7.979 ± 0.006 Å
b	11.1 ± 0.008 Å
c	17.54 ± 0.014 Å
α	90°
β	99.04 ± 0.03°
γ	90°
Cell volume	1534 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
292158 (current)	2024-06-01	cif/ Adding structures of 2023146, 2023147, 2023148 via cif-deposit CGI script.	2023146.cif