Crystallography Open Database

Information card for entry 1508625

Preview

Coordinates	1508625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N O7
Calculated formula	C23 H25 N O7
SMILES	O1CC[C@@]23O[C@H]4[C@]5(OC(=O)N([C@H]5CC(=O)[C@H]4[C@@H]2CC(=O)C[C@@H]13)c1ccccc1)CCO.O1CC[C@]23O[C@@H]4[C@@]5(OC(=O)N([C@@H]5CC(=O)[C@@H]4[C@H]2CC(=O)C[C@H]13)c1ccccc1)CCO
Title of publication	Total synthesis of incarviditone and incarvilleatone.
Authors of publication	Brown, Patrick D.; Willis, Anthony C.; Sherburn, Michael S.; Lawrence, Andrew L.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	17
Pages of publication	4537 - 4539
a	10.4946 ± 0.0002 Å
b	17.9138 ± 0.0004 Å
c	10.7033 ± 0.0002 Å
α	90°
β	94.2147 ± 0.0012°
γ	90°
Cell volume	2006.76 ± 0.07 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for all reflections	0.1352
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	0.9764
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
176729 (current)	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.	1508625.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508625.cif
72115	2013-01-21	cif/ Adding structures of 1508625 via cif-deposit CGI script.	1508625.cif