Crystallography Open Database

Information card for entry 1543735

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Structure parameters

Formula	C26 H18 O2
Calculated formula	C26 H18 O2
SMILES	O=C(c1ccccc1)C(=C)c1ccc(c2c1cccc2)C(=O)c1ccccc1
Title of publication	Styrene as 4π-Component in Zn(II)-Catalyzed Intermolecular Diels-Alder/Ene Tandem Reaction.
Authors of publication	Zheng, Min; Wu, Feng; Chen, Kai; Zhu, Shifa
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	15
Pages of publication	3554 - 3557
a	10.5123 ± 0.0015 Å
b	6.9425 ± 0.001 Å
c	26.301 ± 0.004 Å
α	90°
β	98.712 ± 0.003°
γ	90°
Cell volume	1897.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.069
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543735.cif
187950	2016-11-06	cif/ Updating files of 1543735 Original log message: Adding full bibliography for 1543735.cif.	1543735.cif
184675	2016-07-27	cif/ Adding structures of 1543735 via cif-deposit CGI script.	1543735.cif