Crystallography Open Database

Information card for entry 8105458

Preview

Coordinates	8105458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 N2 O2
Calculated formula	C36 H28 N2 O2
SMILES	c1(ccccc1)N1C=C(c2ccccc2)O[C@]2([C@@H]1c1c(cccc1)N[C@H]2C(=O)c1ccccc1)c1ccccc1.c1(ccccc1)N1C=C(c2ccccc2)O[C@@]2([C@H]1c1c(cccc1)N[C@@H]2C(=O)c1ccccc1)c1ccccc1
Title of publication	Crystal structure of phenyl(1,3,4a-triphenyl-4a,5,6,10b-tetrahydro-1H-[1,4]oxazino[2,3-c]quinolin-5-yl)methanone, C36H28N2O2
Authors of publication	Li, Xue; Chen, Chao; Zhang, Mei-Hang; Wang, Jin-Min; Feng, Fu-Min
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1331 - 1333
a	9.6248 ± 0.0018 Å
b	10.848 ± 0.002 Å
c	14.099 ± 0.003 Å
α	95.822 ± 0.002°
β	105.907 ± 0.002°
γ	102.404 ± 0.002°
Cell volume	1362.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0812
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
276164 (current)	2022-06-23	cif/ Adding structures of 8105458 via cif-deposit CGI script.	8105458.cif