Crystallography Open Database

Information card for entry 4517995

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Structure parameters

Formula	C30 H28 O2
Calculated formula	C30 H28 O2
SMILES	O(c1ccc(cc1)C(=C(\c1ccc(OC)cc1)c1ccc(cc1)C)\c1ccccc1C)C
Title of publication	Palladium-Catalyzed Intermolecular Trans-Selective Carbofunctionalization of Internal Alkynes to Highly Functionalized Alkenes
Authors of publication	Lv, Weiwei; Liu, Shihan; Chen, Yanhui; Wen, Si; Lan, Yu; Cheng, Guolin
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	10516
a	11.0772 ± 0.0016 Å
b	15.556 ± 0.002 Å
c	14.641 ± 0.002 Å
α	90°
β	110.201 ± 0.017°
γ	90°
Cell volume	2367.7 ± 0.6 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517995.cif
255828	2020-09-04	cif/ Adding structures of 4517995 via cif-deposit CGI script.	4517995.cif