Crystallography Open Database

Information card for entry 8105697

Preview

Coordinates	8105697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N4 O
Calculated formula	C15 H18 N4 O
SMILES	O(c1ccc2nc3N4CCCCC4CNc3nc2c1)C
Title of publication	Crystal structure of 9-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrido [1′,2′:1,6]pyrazino[2,3-b]quinoxaline, C15H18N4O
Authors of publication	Zhang, Qiu Yu; Yu, Yu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	3
Pages of publication	361 - 363
a	6.7562 ± 0.0005 Å
b	9.552 ± 0.0006 Å
c	11.4227 ± 0.0008 Å
α	97.206 ± 0.005°
β	102.335 ± 0.006°
γ	108.614 ± 0.007°
Cell volume	667.39 ± 0.09 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.0586
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
277381 (current)	2022-08-24	cif/ Adding structures of 8105697 via cif-deposit CGI script.	8105697.cif