Crystallography Open Database

Information card for entry 1507247

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Structure parameters

Formula	C13 H17 F6 N O3
Calculated formula	C13 H17 F6 N O3
SMILES	O([C@H](C=C)C[C@H](NC(=O)C(F)(F)F)CC(C)C)C(=O)C(F)(F)F
Title of publication	Extensively stereodiversified scaffolds for use in diversity-oriented library synthesis.
Authors of publication	Gierasch, Tiffany Malinky; Shi, Zhangjie; Verdine, Gregory L.
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	5
Pages of publication	621 - 624
a	10.111 ± 0.002 Å
b	10.227 ± 0.002 Å
c	17.082 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1766.4 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0947
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.2122
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
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.	1507247.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.	1507247.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507247.cif
53767	2012-04-20	cif/ Adding structures of 1507247 via cif-deposit CGI script.	1507247.cif