Crystallography Open Database

Information card for entry 1548125

Preview

Coordinates	1548125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O
Calculated formula	C23 H20 N2 O
SMILES	O=C1N([C@@H]2N([C@@H]1c1ccccc1)CCc1ccccc21)c1ccccc1.O=C1N([C@H]2N([C@H]1c1ccccc1)CCc1ccccc21)c1ccccc1
Title of publication	Synthesis of Polycyclic Imidazolidinones via Amine Redox-Annulation.
Authors of publication	Zhu, Zhengbo; Lv, Xin; Anesini, Jason E.; Seidel, Daniel
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	23
Pages of publication	6424 - 6427
a	7.7845 ± 0.0007 Å
b	10.4296 ± 0.0009 Å
c	11.802 ± 0.001 Å
α	85.724 ± 0.002°
β	74.803 ± 0.002°
γ	69.047 ± 0.002°
Cell volume	863.35 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.076
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
204895 (current)	2018-01-06	cif/ Updating files of 1548125, 1548126 Original log message: Adding full bibliography for 1548125--1548126.cif.	1548125.cif
203390	2017-11-21	cif/ Adding structures of 1548125 via cif-deposit CGI script.	1548125.cif