Crystallography Open Database

Information card for entry 1567834

Preview

Coordinates	1567834.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	hx-523
Formula	C24 H19 N O2
Calculated formula	C24 H19 N O2
SMILES	O=C1N(C(=O)C(=C1c1ccccc1)c1ccccc1)c1cc(cc(c1)C)C
Title of publication	Phosphine-catalyzed activation of cyclopropenones: a versatile C<sub>3</sub> synthon for (3+2) annulations with unsaturated electrophiles.
Authors of publication	He, Xin; Ma, Pengchen; Tang, Yuhai; Li, Jing; Shen, Shenyu; Lear, Martin J.; Houk, K. N.; Xu, Silong
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	43
Pages of publication	12769 - 12775
a	9.4143 ± 0.0014 Å
b	14.69 ± 0.002 Å
c	13.927 ± 0.002 Å
α	90°
β	106.73 ± 0.002°
γ	90°
Cell volume	1844.5 ± 0.5 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301209 (current)	2025-07-10	cif/1: Fixing Z values and formulae	1567834.cif
280172	2023-01-06	cif/ Updating files of 1567832, 1567833, 1567834 Original log message: Adding full bibliography for 1567832--1567834.cif.	1567834.cif
278752	2022-10-25	cif/ Adding structures of 1567832, 1567833, 1567834 via cif-deposit CGI script.	1567834.cif