Crystallography Open Database

Information card for entry 4107792

Preview

Coordinates	4107792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H56 Cl3 N5 O8
Calculated formula	C37 H56 Cl3 N5 O8
Title of publication	Crystallographic Characterization of Helical Secondary Structures in α/β-Peptides with 1:1 Residue Alternation
Authors of publication	Soo Hyuk Choi; Ilia A. Guzei; Lara C. Spencer; Samuel H. Gellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	6544 - 6550
a	9.0136 ± 0.0008 Å
b	11.0459 ± 0.001 Å
c	11.1448 ± 0.001 Å
α	81.098 ± 0.001°
β	80.032 ± 0.001°
γ	89.905 ± 0.001°
Cell volume	1079.34 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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