Crystallography Open Database

Information card for entry 1504217

Preview

Coordinates	1504217.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NIS-191
Formula	C21 H27 O7
Calculated formula	C21 H27 O7
SMILES	CC(=O)O[C@]1([C@@H]([C@@]23[C@]4(CC[C@@H](C(C)(C)C4=O)O)COC(=O)[C@@H]2C[C@@H]1C=C3)O)C
Title of publication	A synthesis of the carbon skeleton of maoecrystal V.
Authors of publication	Krawczuk, Paul J.; Schöne, Niklas; Baran, Phil S.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4774 - 4776
a	30.4299 ± 0.0006 Å
b	7.0493 ± 0.0002 Å
c	19.6268 ± 0.0003 Å
α	90°
β	111.309 ± 0.001°
γ	90°
Cell volume	3922.31 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	1504217.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.	1504217.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504217.cif
39508	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504217 via cif-deposit CGI script.	1504217.cif