Crystallography Open Database

Information card for entry 8105133

Preview

Coordinates	8105133.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7-(2-{4-[(4-bromophenyl)methyl]piperazin-1-yl}ethoxy)-2H-chromen-2-one
Formula	C22 H23 Br N2 O3
Calculated formula	C22 H23 Br N2 O3
SMILES	Brc1ccc(CN2CCN(CCOc3ccc4ccc(=O)oc4c3)CC2)cc1
Title of publication	Crystal structure of 7-(2-{4-[(4-bromophenyl)methyl]piperazin-1-yl}ethoxy)-2H-chromen-2-one, C22H23BrN2O3
Authors of publication	Joubert, Jacques; Foka, Germaine B.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	437 - 439
a	5.9023 ± 0.0009 Å
b	14.554 ± 0.002 Å
c	22.801 ± 0.004 Å
α	90°
β	90.801 ± 0.002°
γ	90°
Cell volume	1958.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0484
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
274876 (current)	2022-05-04	cif/ Adding structures of 8105133 via cif-deposit CGI script.	8105133.cif