Crystallography Open Database

Information card for entry 7150894

Preview

Coordinates	7150894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 N2 O12
Calculated formula	C27 H20 N2 O12
SMILES	O(C[C@H]1[C@@H](C(=O)O[C@@H]1c1ccc2OCOc2c1)Cc1cc2OCOc2cc1)C(=O)c1cc(N(=O)=O)cc(c1)N(=O)=O
Title of publication	Stereochemistry and rearrangement reactions of hydroxylignanolactones
Authors of publication	Raffaelli, Barbara; Pohjoispää, Monika; Hase, Tapio; Cardin, Christine J.; Gan, Yu; Wähälä, Kristiina
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	14
Pages of publication	2619 - 2627
a	13.1713 ± 0.0003 Å
b	7.0422 ± 0.0001 Å
c	14.1832 ± 0.0003 Å
α	90°
β	112.234 ± 0.003°
γ	90°
Cell volume	1217.74 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	Cukα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180294 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/08.	7150894.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150894.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150894.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7150894.cif