Crystallography Open Database

Information card for entry 2241348

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Structure parameters

Chemical name	10a-Hydroxy-9-(3-nitrophenyl)-3,6-diphenyl-3,4,5,6,7,8a,9,10a-octahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
Formula	C31 H27 N O6
Calculated formula	C31 H27 N O6
SMILES	C1(=O)C2=C(C[C@H](C1)c1ccccc1)O[C@@]1([C@@H]([C@H]2c2cccc(c2)N(=O)=O)C(=O)C[C@@H](C1)c1ccccc1)O
Title of publication	Crystal structure of 10a-hydroxy-9-(3-nitrophenyl)-3,6-diphenyl-3,4,5,6,7,8a,9,10a-octahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
Authors of publication	Zhang, Xin-Yuan; Hu, Bing-Xiang; Zhou, Ze-Yu; Zhou, Lei; Wang, Fang-Ming
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	1510 - 1512
a	8.973 ± 0.004 Å
b	13.52 ± 0.006 Å
c	21.251 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2578 ± 2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181914 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13.	2241348.cif 2241348.hkl
170465	2015-11-22	cif/ hkl/ Adding structures of 2241348 via cif-deposit CGI script.	2241348.cif 2241348.hkl