Crystallography Open Database

Information card for entry 7125663

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Structure parameters

Formula	C25 H22 O4
Calculated formula	C25 H22 O4
Title of publication	Metal-free C-C, C-O, C-S and C-N bond formation enabled by SBA-15 supported TFMSA.
Authors of publication	Yi, Xiangyan; Feng, Jiajun; Huang, Fei; Baell, Jonathan Bayldon
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	8
Pages of publication	1243 - 1246
a	10.7065 ± 0.0005 Å
b	12.0739 ± 0.0005 Å
c	17.4608 ± 0.0008 Å
α	78.288 ± 0.001°
β	83.301 ± 0.001°
γ	70.195 ± 0.001°
Cell volume	2076.61 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7125663.cif
247583	2020-02-04	cif/ Updating files of 7125662, 7125663 Original log message: Adding full bibliography for 7125662--7125663.cif.	7125663.cif
245289	2019-12-18	cif/ Adding structures of 7125662, 7125663 via cif-deposit CGI script.	7125663.cif