Crystallography Open Database

Information card for entry 7217073

Preview

Structure parameters

Formula	C28 H27 Br2 F3 N2 O9
Calculated formula	C28 H27 Br2 F3 N2 O9
SMILES	Brc1ccc(cc1)[C@@H]1[C@H]([C@@](O)(O[C@H](c2ccc(Br)cc2)C21C(=O)NC(=O)NC2=O)C(F)(F)F)C(=O)OCC.O=C(OCC)C.Brc1ccc(cc1)[C@H]1[C@@H]([C@](O)(O[C@@H](c2ccc(Br)cc2)C21C(=O)NC(=O)NC2=O)C(F)(F)F)C(=O)OCC.O=C(OCC)C
Title of publication	First synthesis of unexpected functionalized trifluoromethylated 8-oxa-2,4-diazaspiro[5.5]undecanes via one-pot MCRs
Authors of publication	Li, Jia; Shi, Wei; Yang, WenXin; Kang, ZhangPing; Zhang, Min; Song, LiPing
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	56
Pages of publication	29549
a	11.7433 ± 0.0005 Å
b	12.0617 ± 0.0005 Å
c	13.2191 ± 0.0006 Å
α	105.995 ± 0.001°
β	90.835 ± 0.001°
γ	117.259 ± 0.001°
Cell volume	1578.17 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217073.cif
180501	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/70.	7217073.cif
119623	2014-07-08	cif/ Adding structures of 7217073 via cif-deposit CGI script.	7217073.cif