Crystallography Open Database

Information card for entry 1505877

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Structure parameters

Formula	C21 H20 F3 N O5
Calculated formula	C21 H20 F3 N O5
SMILES	FC(F)(F)[C@@H]([C@@H](O)c1ccc(OC)cc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
Title of publication	Highly stereoselective TiCl4-Catalyzed Evans-aldol and Et3Al-mediated Reformatsky reactions. Efficient accesses to optically active syn- or anti-alpha-trifluoromethyl-beta-hydroxy carboxylic acid derivatives.
Authors of publication	Shimada, Taichi; Yoshioka, Masamitsu; Konno, Tsutomu; Ishihara, Takashi
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	1129 - 1131
a	17.779 ± 0.003 Å
b	5.731 ± 0.001 Å
c	9.827 ± 0.002 Å
α	90°
β	98.24 ± 0.01°
γ	90°
Cell volume	991 ± 0.3 Å³
Cell temperature	198.1 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 significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505877.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505877.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505877.cif
47814	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505877 via cif-deposit CGI script.	1505877.cif