Crystallography Open Database

Information card for entry 1507723

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Coordinates	1507723.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Alpha-gamma mixed peptide
Chemical name	Boc-Aib-gPhe-Aib-gPhe-OEt
Formula	C76 H114 N8 O15
Calculated formula	C76 H114 N8 O15
SMILES	C(C)(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)CCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)CCC(=O)OCC.C(O)C.C(O)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	19.123 ± 0.01 Å
b	20.644 ± 0.011 Å
c	20.129 ± 0.011 Å
α	90°
β	98.135 ± 0.011°
γ	90°
Cell volume	7866 ± 7 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	0.1074
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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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