Crystallography Open Database

Information card for entry 4116414

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Coordinates	4116414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H74 N9 O12
Calculated formula	C43 H75 N9 O13
SMILES	CC(C)(C)OC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NC.O
Title of publication	A Rationally Designed Turn-Helix Peptide
Authors of publication	M. Dhanasekaran; F. Fabiola; V. Pattabhi; S. Durani
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	5575 - 5576
a	28.074 ± 0.005 Å
b	11.287 ± 0.001 Å
c	23.654 ± 0.003 Å
α	90 ± 0.01°
β	117.1 ± 0.01°
γ	90 ± 0.01°
Cell volume	6672.4 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1793
Residual factor for significantly intense reflections	0.0988
Weighted residual factors for all reflections	0.4641
Weighted residual factors for significantly intense reflections	0.2496
Goodness-of-fit parameter for all reflections	1.136
Goodness-of-fit parameter for significantly intense reflections	1.076
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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