Crystallography Open Database

Information card for entry 4036347

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Coordinates	4036347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H48 N6 O5
Calculated formula	C27 H39 N6 O5
Title of publication	Cis-Trans Conformational Analysis of δ-Azaproline in Peptides.
Authors of publication	Duttagupta, Indranil; Misra, Debojyoti; Bhunya, Sourav; Paul, Ankan; Sinha, Surajit
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	10585 - 10604
a	4.9357 ± 0.0007 Å
b	22.117 ± 0.003 Å
c	27.42 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2993.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1853
Residual factor for significantly intense reflections	0.0904
Weighted residual factors for significantly intense reflections	0.2001
Weighted residual factors for all reflections included in the refinement	0.2387
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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