Crystallography Open Database

Information card for entry 8107013

Preview

Coordinates	8107013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Br N2 O5
Calculated formula	C18 H19 Br N2 O5
SMILES	Brc1ccc(O)c(c1)/C=N/OCCO/N=C/c1cccc(OCC)c1O
Title of publication	Crystal structure of 4-bromo-2-(8-(3-ethoxy-2-hydroxyphenyl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl)phenol, C18H19BrN2O5
Authors of publication	Dong, Xiu-Yan; Liu, Jia-Cheng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	805 - 807
a	9.0429 ± 0.0007 Å
b	9.5752 ± 0.0011 Å
c	11.8422 ± 0.0015 Å
α	70.954 ± 0.011°
β	84.794 ± 0.008°
γ	72.691 ± 0.008°
Cell volume	925.34 ± 0.19 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
282247 (current)	2023-04-04	cif/ Adding structures of 8107013 via cif-deposit CGI script.	8107013.cif