Crystallography Open Database

Information card for entry 4025551

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Coordinates	4025551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 Cl3 N2 O5
Calculated formula	C17 H25 Cl3 N2 O5
Title of publication	Synthesis and Conformational Analysis of Bicyclic Extended Dipeptide Surrogates
Authors of publication	Sujeewa Ranatunga; Wathsala Liyanage; Juan R. Del Valle
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	5113 - 5125
a	18.5535 ± 0.0005 Å
b	10.3706 ± 0.0003 Å
c	11.6952 ± 0.0003 Å
α	90°
β	110.934 ± 0.001°
γ	90°
Cell volume	2101.75 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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