Crystallography Open Database

Information card for entry 4027242

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Structure parameters

Formula	C14 H12 Cl F O3
Calculated formula	C14 H12 Cl F O3
SMILES	Clc1cc2C=C([C@](F)(c2cc1)C(=O)C)C(=O)OCC
Title of publication	Gold-Catalyzed Simultaneous Formation of C-C, C=O, and C-F bonds in the Presence of Selectfluor: A Synthesis of Fluoroindenes from Allene Esters
Authors of publication	Yunkui Liu; Jie Zhu; Jianqiang Qian; Zhenyuan Xu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5411 - 5417
a	8.189 ± 0.0006 Å
b	7.185 ± 0.0005 Å
c	11.259 ± 0.0007 Å
α	90°
β	93.555 ± 0.002°
γ	90°
Cell volume	661.18 ± 0.08 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1222
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027242.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027242.cif
81314	2013-04-15	cif/ Adding structures of 4027242 via cif-deposit CGI script.	4027242.cif