Crystallography Open Database

Information card for entry 2005174

2005173 << 2005174 >> 2005175

Preview

Coordinates	2005174.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6,9-Di(hydroxymethyl)-3',4,11-trimethoxy-5'-[2''-hydroxy-5''- hydroxymethyl-3''-methoxyphenyl]dibenzo[d,f][1,3]dioxepin-2-spiro- 4'-cyclohexa-2',5'-dienone
Formula	C31 H30 O11
Calculated formula	C31 H30 O11
Title of publication	5'-(2-Hydroxy-5-hydroxymethyl-3-methoxyphenyl)-6,9-bis(hydroxymethyl)-3',4,11-trimethoxydibenzo[<i>d</i>,<i>f</i>][1,3]dioxepine-2-spiro-4'-cyclohexa-2',5'-dienone
Authors of publication	Pajunen, A.; Karhunen, P.; Brunow, G.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	7
Pages of publication	1815 - 1817
a	22.934 ± 0.005 Å
b	21.728 ± 0.004 Å
c	11.217 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5589.5 ± 1.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for all reflections	0.1379
Weighted residual factors for significantly intense reflections	0.1259
Goodness-of-fit parameter for all reflections	0.861
Goodness-of-fit parameter for significantly intense reflections	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.