Crystallography Open Database

Information card for entry 2006605

2006604 << 2006605 >> 2006606

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Original IUCr paper	HTML

Structure parameters

Chemical name	4-chloro-3-methoxycarbonyl-2-dimethoxyphosphoryl-2H-1-benzopyran
Formula	C13 H14 Cl O6 P
Calculated formula	C13 H14 Cl O8 P
Title of publication	2H-1-Benzopyrans. 4-Chloro-3-methoxycarbonyl-2-dimethoxyphosphoryl-2H-1-benzopyran, (I) and 4-Chloro-2-dimethoxyphosphoryl-2H-1-benzopyran, (II)
Authors of publication	Olszak, Tomasz A.; Grabowski, Mieczysław J.; Stępień, Andrzej; Modranka, R.; Kostka, K.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Pages of publication	1514 - 1516
a	9.035 ± 0.001 Å
b	12.501 ± 0.001 Å
c	6.9634 ± 0.0005 Å
α	96.62 ± 0.01°
β	102.08 ± 0.01°
γ	73.56 ± 0.01°
Cell volume	736.31 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0444
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for all reflections	0.0931
Weighted residual factors for significantly intense reflections	0.0901
Goodness-of-fit parameter for all reflections	1.038
Goodness-of-fit parameter for significantly intense reflections	1.195
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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