Crystallography Open Database

Information card for entry 1506558

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Structure parameters

Formula	C39 H52 O3
Calculated formula	C39 H52 O3
SMILES	O([C@H]1CC[C@]2([C@@]3(C1)C=C([C@]1([C@@H]4CC[C@@H]([C@]4(CC[C@H]21)C)[C@H](C)/C=C/[C@H](C)C(C)C)C=C3)C(=O)c1ccccc1)C)C(=O)C
Title of publication	Small-molecule diversity using a skeletal transformation strategy.
Authors of publication	Kumar, Nilesh; Kiuchi, Masatoshi; Tallarico, John A.; Schreiber, Stuart L.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	13
Pages of publication	2535 - 2538
a	14.251 ± 0.001 Å
b	6.4802 ± 0.0005 Å
c	19.219 ± 0.001 Å
α	90°
β	97.679 ± 0.003°
γ	90°
Cell volume	1758.9 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1032
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.1952
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1506558.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.	1506558.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506558.cif
50401	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506558 via cif-deposit CGI script.	1506558.cif