Crystallography Open Database

Information card for entry 2100619

Preview

Structure parameters

Formula	C37 H48 N4 O4 S
Calculated formula	C37 H48 N4 O4 S
SMILES	Cc1ccc2cc(sc2c1)C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC1CCN(CC1)CC1CCOCC1
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	14.0346 ± 0.0008 Å
b	9.8834 ± 0.0007 Å
c	25.617 ± 0.002 Å
α	90°
β	98.152 ± 0.003°
γ	90°
Cell volume	3517.4 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1058
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1868
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2100619.html