Crystallography Open Database

Information card for entry 4033698

Preview

Coordinates	4033698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 Cl2 O4
Calculated formula	C9 H10 Cl2 O4
SMILES	ClC1(Cl)C2(CC1(C2)C(=O)OC)C(=O)OC
Title of publication	Bridge-Chlorinated Bicyclo[1.1.1]pentane-1,3-dicarboxylic Acids.
Authors of publication	Kaleta, Jiří; Rončević, Igor; Císařová, Ivana; Dračínský, Martin; Šolínová, Veronika; Kašička, Václav; Michl, Josef
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	5
Pages of publication	2448 - 2461
a	7.2292 ± 0.0004 Å
b	8.9578 ± 0.0005 Å
c	9.787 ± 0.0005 Å
α	103.405 ± 0.002°
β	109.383 ± 0.002°
γ	103.08 ± 0.002°
Cell volume	548.9 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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