Crystallography Open Database

Information card for entry 1504980

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Structure parameters

Formula	C22 H30 O4
Calculated formula	C22 H30 O4
SMILES	C1CC2([C@]3(CC[C@@]4(Cc5ccc(cc5CC[C@H]4[C@H]13)OC)O)C)OCCO2
Title of publication	A short, scalable synthesis of the carbocyclic core of the anti-angiogenic cortistatins from (+)-estrone by B-ring expansion.
Authors of publication	Kürti, László; Czakó, Barbara; Corey, E. J.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	22
Pages of publication	5247 - 5250
a	6.1561 ± 0.0001 Å
b	10.6114 ± 0.0001 Å
c	14.3465 ± 0.0002 Å
α	90°
β	90.572 ± 0.001°
γ	90°
Cell volume	937.14 ± 0.02 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0382
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1504980.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.	1504980.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504980.cif
42518	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504980 via cif-deposit CGI script.	1504980.cif