Crystallography Open Database

Information card for entry 1558792

Preview

Coordinates	1558792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N4 O6
Calculated formula	C22 H18 N4 O6
SMILES	c1ccccc1NC(=O)OCc1onc(c1)c1noc(c1)COC(=O)Nc1ccccc1
Title of publication	Evaluating the bis-isoxazole core for energetic heterocyclic-based oligomers
Authors of publication	Manes, Taylor A.; Imler, Gregory H.; Sullivan, Kyle T.; Bukovsky, Eric V.
Journal of publication	Polymer Chemistry
Year of publication	2020
Journal volume	11
Journal issue	38
Pages of publication	6149 - 6156
a	9.4021 ± 0.0003 Å
b	13.6517 ± 0.0003 Å
c	24.7468 ± 0.0006 Å
α	95.613 ± 0.0014°
β	95.4022 ± 0.0015°
γ	91.5873 ± 0.0015°
Cell volume	3144.91 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1668
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258994 (current)	2020-11-06	cif/ Updating files of 1558792 Original log message: Adding full bibliography for 1558792.cif.	1558792.cif
254855	2020-08-06	cif/ Adding structures of 1558792 via cif-deposit CGI script.	1558792.cif