Crystallography Open Database

Information card for entry 2020970

2020969 << 2020970 >> 2020971

Preview

Coordinates	2020970.cif
Structure factors	2020970.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-(3-Benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-2-yl)-2,6-difluorobenzamide
Formula	C22 H17 F2 N O2 S
Calculated formula	C22 H17 F2 N O2 S
Title of publication	Four closely related <i>N</i>-(3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-2-yl)benzamides: order <i>versus</i> disorder, and similar molecular conformations but different modes of supramolecular aggregation, with a new disordered refinement of 2-amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene
Authors of publication	Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	45 - 53
a	7.6718 ± 0.0003 Å
b	9.8833 ± 0.0003 Å
c	13.5925 ± 0.0005 Å
α	104.925 ± 0.004°
β	95.476 ± 0.002°
γ	103.633 ± 0.003°
Cell volume	954.32 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205700 (current)	2018-01-26	cif/ hkl/ Adding structures of 2020968, 2020969, 2020970, 2020971, 2020972 via cif-deposit CGI script.	2020970.cif 2020970.hkl