Crystallography Open Database

Information card for entry 1567833

Preview

Coordinates	1567833.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	HX-91
Formula	C25 H19 N O2
Calculated formula	C25 H19 N O2
SMILES	O1C(C(=C(c2ccccc2)C1=O)c1ccccc1)c1c2c(n(c1)C)cccc2
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	32.848 ± 0.015 Å
b	32.848 ± 0.015 Å
c	10.842 ± 0.009 Å
α	90°
β	90°
γ	120°
Cell volume	10131 ± 11 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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	1567833.cif
280172	2023-01-06	cif/ Updating files of 1567832, 1567833, 1567834 Original log message: Adding full bibliography for 1567832--1567834.cif.	1567833.cif
278752	2022-10-25	cif/ Adding structures of 1567832, 1567833, 1567834 via cif-deposit CGI script.	1567833.cif