Crystallography Open Database

Information card for entry 1507722

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Coordinates	1507722.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Alpha-gamma mixed peptide
Chemical name	U-dgF-U-dgF
Formula	C44 H58 N4 O7
Calculated formula	C44 H58 N4 O7
SMILES	O(C(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)/C=C/C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)/C=C/C(=O)OCC.c1(ccccc1)C
Title of publication	Hybrid Peptides: Direct Transformation of α/α, β-Unsaturated γ-Hybrid Peptides to α/γ-Hybrid Peptide 12-Helices.
Authors of publication	Bandyopadhyay, Anupam; Gopi, Hosahudya N.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2770 - 2773
a	9.541 ± 0.008 Å
b	12.369 ± 0.01 Å
c	18.06 ± 0.014 Å
α	90°
β	95.405 ± 0.017°
γ	90°
Cell volume	2122 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Ambient diffracton pressure	101.325 kPa
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	0.1824
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2338
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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