Crystallography Open Database

Information card for entry 1504312

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Structure parameters

Formula	C13 H12 Br F3 O3
Calculated formula	C13 H12 Br F3 O3
SMILES	Brc1ccc(cc1)C(=C)C[C@](C(F)(F)F)(C(=O)OC)O
Title of publication	Highly enantioselective ketone-ene reactions of trifluoropyruvate: significant counterion effect of the In(III)-pybox complex.
Authors of publication	Zhao, Jun-Feng; Tjan, Teguh-Budiono W; Tan, Boon-Hong; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	24
Pages of publication	5714 - 5716
a	6.8098 ± 0.0004 Å
b	8.2633 ± 0.0006 Å
c	23.9486 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1347.62 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504312.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504312.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504312.cif
39597	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504312 via cif-deposit CGI script.	1504312.cif