Crystallography Open Database

Information card for entry 1542590

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Structure parameters

Formula	C26 H21 Cl O
Calculated formula	C26 H21 Cl O
SMILES	Clc1ccc(C(=O)CC(=C\c2ccc(cc2)C)/C#Cc2ccc(cc2)C)cc1
Title of publication	Synergistic Rhodium/Copper Catalysis: Synthesis of 1,3-Enynes and N-Aryl Enaminones.
Authors of publication	Wang, Nan-Nan; Huang, Lei-Rong; Hao, Wen-Juan; Zhang, Tian-Shu; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1298 - 1301
a	13.2144 ± 0.0012 Å
b	5.6194 ± 0.0005 Å
c	14.8801 ± 0.0013 Å
α	90°
β	111.914 ± 0.002°
γ	90°
Cell volume	1025.11 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1724
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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.	1542590.cif
181459	2016-04-04	cif/ Updating files of 1542589, 1542590 Original log message: Adding full bibliography for 1542589--1542590.cif.	1542590.cif
177097	2016-03-02	cif/ Adding structures of 1542590 via cif-deposit CGI script.	1542590.cif