Crystallography Open Database

Information card for entry 1507574

Preview

Coordinates	1507574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 O5
Calculated formula	C26 H28 O5
SMILES	O=C1[C@@](C[C@H]2C([C@@]1(C(=O)C(=C2)CC=C)C(=O)c1ccccc1)(C)C)(C(=O)OC)CC=C.O=C1[C@](C[C@@H]2C([C@]1(C(=O)C(=C2)CC=C)C(=O)c1ccccc1)(C)C)(C(=O)OC)CC=C
Title of publication	Total Synthesis of (±)-7-epi-Nemorosone.
Authors of publication	Zhang, Qiang; Porco, Jr, John A
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1796 - 1799
a	8.5279 ± 0.0004 Å
b	12.1776 ± 0.0007 Å
c	21.242 ± 0.0012 Å
α	90°
β	93.029 ± 0.002°
γ	90°
Cell volume	2202.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1326
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
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.	1507574.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507574.cif
57531	2012-05-18	cif/ Adding structures of 1507574 via cif-deposit CGI script.	1507574.cif