Crystallography Open Database

Information card for entry 1507467

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Structure parameters

Formula	C26 H40 O2
Calculated formula	C26 H40 O2
SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)[C@H](O)C/C=C/C)C)C
Title of publication	Stereocontrolled Synthesis of Linear 22R-Homoallylic Sterols via a Triflic Acid-Catalyzed 2-Oxonia Cope Rearrangement
Authors of publication	Loh, Teck-Peng; Hu, Qi-Ying; Ma, Li-Ting
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	14
Pages of publication	2389
a	7.1993 ± 0.0003 Å
b	10.0365 ± 0.0004 Å
c	31.1705 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2252.25 ± 0.16 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
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	0.0421
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1507467.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.	1507467.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507467.cif
53988	2012-04-20	cif/ Adding structures of 1507467 via cif-deposit CGI script.	1507467.cif