Crystallography Open Database

Information card for entry 8104869

Preview

Coordinates	8104869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 N2 O2
Calculated formula	C15 H22 N2 O2
SMILES	O=C1N2CCC[C@H]3[C@H]2[C@H](CC1)[C@@H]1N(C(=O)CCC1)C3
Title of publication	Crystal structure of 10-oxysophoridine, C15H22N2O2
Authors of publication	Yan, Ming; Li, Huan-Yong; Luo, Ding; Chen, Si; Zhang, Yu-Bo; Li, Yao-Lan; Wang, Guo-Cai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	15 - 16
a	5.2759 ± 0.0001 Å
b	10.3482 ± 0.0003 Å
c	23.5372 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1285.04 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273983 (current)	2022-03-25	cif/ Adding structures of 8104869 via cif-deposit CGI script.	8104869.cif