Crystallography Open Database

Information card for entry 1513235

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Structure parameters

Formula	C21 H26 F3 N O11
Calculated formula	C21 H26 F3 N O11
SMILES	C1[C@H]([C@@H]([C@H](C2(C[C@@H]([C@@H](C2)OC(=O)C)OC(=O)C)N1C(=O)C(F)(F)F)OC(=O)C)OC(=O)C)OC(=O)C
Title of publication	Synthesis of Polyhydroxylated Quinolizidines and Azaspiro[4.5]decanes from d-Xylose.
Authors of publication	Malik, Michał; Witkowski, Grzegorz; Ceborska, Magdalena; Jarosz, Sławomir
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6214 - 6217
a	7.3343 ± 0.0002 Å
b	20.6369 ± 0.0004 Å
c	7.8664 ± 0.0002 Å
α	90°
β	104.127 ± 0.002°
γ	90°
Cell volume	1154.63 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0284
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513235.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.	1513235.cif
92110	2014-01-12	cif/ Adding structures of 1513235 via cif-deposit CGI script.	1513235.cif