Crystallography Open Database

Information card for entry 1511964

1511963 << 1511964 >> 1511965

Preview

Coordinates	1511964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O7
Calculated formula	C21 H20 O7
SMILES	C1(c2c(cccc2C(=O)c2c(cc(cc2O1)C)O)OC/C=C(C(=O)O)\C)OC
Title of publication	Benzophenones from an Endophytic Fungus, Graphiopsis chlorocephala, from Paeonia lactiflora Cultivated in the Presence of an NAD(+)-Dependent HDAC Inhibitor.
Authors of publication	Asai, Teigo; Otsuki, Sae; Sakurai, Hiroaki; Yamashita, Kouwa; Ozeki, Tomoji; Oshima, Yoshiteru
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	2058 - 2061
a	9.075 ± 0.001 Å
b	9.818 ± 0.001 Å
c	11.417 ± 0.001 Å
α	76.443 ± 0.001°
β	79.217 ± 0.001°
γ	69.002 ± 0.002°
Cell volume	917.25 ± 0.16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1935
Weighted residual factors for all reflections included in the refinement	0.2086
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.689 Å
Diffraction radiation type	synchrotron
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.	1511964.cif
85845	2013-05-07	cif/ Adding structures of 1511964 via cif-deposit CGI script.	1511964.cif