Crystallography Open Database

Information card for entry 8105053

Preview

Coordinates	8105053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N3 O3
Calculated formula	C26 H21 N3 O3
SMILES	O=C1OC(=C(n2nc3ccccc3c12)Cc1ccccc1)C(=O)NCCc1ccccc1
Title of publication	Crystal structure of 4-benzyl-1-oxo-N-phenethyl-1H-[1,4]oxazino [4,3-b]indazole-3-carboxamide, C26H21N3O3
Authors of publication	Wei, Xian; Li, Ying Fen; Xu, You Lin; Lv, Meng Lan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	187 - 188
a	9.149 ± 0.004 Å
b	9.249 ± 0.004 Å
c	13.508 ± 0.007 Å
α	91.995 ± 0.009°
β	101.158 ± 0.008°
γ	108.392 ± 0.008°
Cell volume	1058.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.1158
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1668
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
274388 (current)	2022-04-06	cif/ Adding structures of 8105053 via cif-deposit CGI script.	8105053.cif