Crystallography Open Database

Information card for entry 2204948

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Structure parameters

Common name	Methyl 2-amino-4-(4-chlorophenyl)-4H-pyrano[3,2-c]coumarin-3-carboxylate N,N-dimethylformamide solvate
Chemical name	methyl 2-amino-4-(4-chlorophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate N,N-dimethylformamide solvate
Formula	C23 H21 Cl N2 O6
Calculated formula	C23 H21 Cl N2 O6
SMILES	Clc1ccc(C2C(=C(Oc3c2c(=O)oc2ccccc32)N)C(=O)OC)cc1.O=CN(C)C
Title of publication	Methyl 2-amino-4-(4-chlorophenyl)-4<i>H</i>-pyrano[3,2-<i>c</i>]coumarin-3-carboxylate <i>N</i>,<i>N</i>-dimethylformamide solvate
Authors of publication	Daqing Shi; Nan Wu; Qiya Zhuang; Yong Zhang
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	1
Pages of publication	o87 - o89
a	7.5757 ± 0.0005 Å
b	12.7812 ± 0.0004 Å
c	12.9142 ± 0.0008 Å
α	62.186 ± 0.005°
β	89.802 ± 0.008°
γ	74.08 ± 0.006°
Cell volume	1052.09 ± 0.12 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0419
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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