Crystallography Open Database

Information card for entry 1560101

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Structure parameters

Formula	C26 H20 O
Calculated formula	C26 H20 O
SMILES	O=C1C(=C2c3c(cccc3)C(c3c2cccc3)(C)C)c2ccccc2C=C1
Title of publication	o-Quinone methide with overcrowded olefin component as a dehydridation catalyst under aerobic photoirradiation conditions
Authors of publication	Uraguchi, Daisuke; Kato, Kohsuke; Ooi, Takashi
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	8
Pages of publication	2778 - 2783
a	10.294 ± 0.003 Å
b	16.632 ± 0.004 Å
c	11.319 ± 0.003 Å
α	90°
β	112.274 ± 0.002°
γ	90°
Cell volume	1793.3 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0348
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560101.cif
263690	2021-04-05	cif/ Updating files of 1560100, 1560101, 1560102 Original log message: Adding full bibliography for 1560100--1560102.cif.	1560101.cif
261011	2021-01-17	cif/ Adding structures of 1560100, 1560101, 1560102 via cif-deposit CGI script.	1560101.cif