Crystallography Open Database

Information card for entry 7127485

Preview

Coordinates	7127485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H16 O2
Calculated formula	C25 H16 O2
SMILES	O1C(=C(c2ccccc2)c2c3c1ccc(c3ccc2)C=O)c1ccccc1
Title of publication	Switchable cascade C-H annulation to polycyclic pyryliums and pyridiniums: discovering mitochondria-targeting fluorescent probes.
Authors of publication	Chen, Xingyu; Yan, Lipeng; Liu, Yanhong; Yang, Yudong; You, Jingsong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	95
Pages of publication	15080 - 15083
a	8.30435 ± 0.00019 Å
b	23.1463 ± 0.0004 Å
c	9.755 ± 0.0002 Å
α	90°
β	108.672 ± 0.003°
γ	90°
Cell volume	1776.37 ± 0.07 Å³
Cell temperature	296.75 ± 0.18 K
Ambient diffraction temperature	296.75 ± 0.18 K
Number of distinct elements	3
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	0.0569
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
259643 (current)	2020-12-08	cif/ Adding structures of 7127485, 7127486, 7127487 via cif-deposit CGI script.	7127485.cif