Crystallography Open Database

Information card for entry 4116888

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Structure parameters

Common name	Z-[Hms(Ipr)]4-OMe acetone solvate
Formula	C40 H60 N4 O16
Calculated formula	C40 H60 N4 O16
SMILES	c1(ccccc1)COC(=O)NC1(COC(C)(C)OC1)C(=O)NC1(COC(C)(C)OC1)C(=O)NC1(COC(C)(C)OC1)C(=O)NC1(COC(C)(C)OC1)C(=O)OC.O=C(C)C
Title of publication	Destabilization of the 310-Helix in Peptides Based on Cα-Tetrasubstituted α-Amino Acids by Main-Chain to Side-Chain Hydrogen Bonds
Authors of publication	Wojciech M. Wolf; Marcin Stasiak; Miroslav T. Leplawy; Alberto Bianco; Fernando Formaggio; Marco Crisma; Claudio Toniolo
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	11558 - 11566
a	11.182 ± 0.002 Å
b	21.51 ± 0.003 Å
c	18.033 ± 0.003 Å
α	90°
β	95.6 ± 0.1°
γ	90°
Cell volume	4316.7 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2948
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for all reflections	0.2201
Weighted residual factors for significantly intense reflections	0.1588
Goodness-of-fit parameter for all reflections	0.742
Goodness-of-fit parameter for significantly intense reflections	1.25
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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