Crystallography Open Database

Information card for entry 2204532

2204531 << 2204532 >> 2204533

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Coordinates	2204532.cif
Structure factors	2204532.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	5'-Aminohydroxymethylene-1',2'-dichloro-spiro[7H- pyrano[3,2-c;5,6-c']dichromene-7,4'-cyclohex-2'-ene]-3',6,6',8-tetraone dimethylformamide disolvate
Formula	C31 H25 Cl2 N3 O10
Calculated formula	C31 H25 Cl2 N3 O10
SMILES	NC(=C1\C(=O)C(=C(C(=O)C21c1c(=O)oc3c(c1Oc1c2c(=O)oc2c1cccc2)cccc3)Cl)Cl)/O.O=CN(C)C.O=CN(C)C
Title of publication	5'-Aminohydroxymethylene-1',2'-dichloro-spiro[7<i>H</i>-pyrano[3,2-<i>c</i>;5,6-<i>c</i>']dichromene-7,4'-cyclohex-2'-ene]-3',6,6',8-tetraone dimethylformamide disolvate, a spiro compound from the reaction of 4-hydroxycoumarin with 2,3-dichloro-5,6-dicyanobenzoquinone
Authors of publication	Zhang, Sheng-Ling; Huang, Zhi-Shu; Gu, Lian-Quan; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o1911 - o1913
a	11.549 ± 0.001 Å
b	11.72 ± 0.001 Å
c	12.458 ± 0.001 Å
α	112.263 ± 0.002°
β	95.223 ± 0.002°
γ	91.974 ± 0.002°
Cell volume	1549.7 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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