Crystallography Open Database

Information card for entry 2100618

Preview

Coordinates	2100618.cif
Original IUCr paper	HTML

Structure parameters

Formula	C45 H67 N9 O11 S
Calculated formula	C45 H60 N9 O11 S
SMILES	S(=O)(=O)(N1CCN(CC(=O)N[C@@H]2CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC2=O)Cc2ccccc2)Cc2ccccc2)Cc2c[nH]c3ccccc23)CC1)N.O.OCC.OCC.OCC
Title of publication	New monocyclic and acyclic hNK-2 antagonists retaining the β-turn feature. X-ray and molecular modelling studies
Authors of publication	Altamura, Maria R.; Dapporto Paolo; Fedi, Valentina; Giolitti, Alessandro; Guerri, Annalisa; Guidi, Antonio; Paoli, Paola; Rossi, Patrizia
Journal of publication	Acta Crystallographica, Section B
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	889 - 896
a	11.359 ± 0.003 Å
b	18.383 ± 0.004 Å
c	23.325 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4871 ± 2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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