Crystallography Open Database

Information card for entry 4025553

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Coordinates	4025553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 N3 O7
Calculated formula	C23 H31 N3 O7
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	7.6123 ± 0.0003 Å
b	32.1258 ± 0.0014 Å
c	10.738 ± 0.0005 Å
α	90°
β	106.951 ± 0.002°
γ	90°
Cell volume	2511.9 ± 0.19 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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