Investigating the molecular formation properties of 4-(2-oxobenzothiazolin-3-yl) butanoic acid using PM3, AM1, MNDO methods
نویسندگان
چکیده
منابع مشابه
(2R)-2-(1,3-Dioxoisoindolin-2-yl)-4-(methylsulfanyl)butanoic acid
The title compound, C(13)H(13)NO(4)S, the 1,3-dioxoisoindolin-2-yl unit is planar (r.m.s. deviation 0.0192 Å) and is oriented at a dihedral angle of 79.14 (18)° to the carboxyl-ate group. An intra-molecular C-H⋯O hydrogen bond leads to the formation of a planar (r.m.s. deviation 0.0419 Å)R(5) ring motif. In the crystal, mol-ecules are connected through O-H⋯O and C-H⋯O hydrogen bonds with R(2) (...
متن کامل3-Hydroxy-2-(4-methoxybenzenesulfonamido)butanoic acid
The title compound, C(11)H(15)NO(6)S, features a distorted tetra-hedral geometry for the S atom. One of the sulfonamide O atoms is approximately coplanar with the benzene ring [C-C-S-O torsion angle = -160.81 (7)°], whereas the other lies well below the plane [C-C-S-O = -29.66 (8)°]. In the crystal, O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into chains parallel to the b axis.
متن کامل2-(4-Ethoxybenzylidene)butanoic acid
In the crystal structure of the title compound, C(13)H(16)O(3), dimers are formed due to inter-molecular O-H⋯O hydrogen bonding. There exists an intra-molecular C-H⋯O hydrogen bond which forms a five-membered ring. There is also present a C-H⋯π inter-action between a methyl CH group of an ethyl group and the centroid of the aromatic ring.
متن کاملPDDG/PM3 and PDDG/MNDO: Improved semiempirical methods
Two new semiempirical methods employing a Pairwise Distance Directed Gaussian modification have been developed: PDDG/PM3 and PDDG/MNDO; they are easily implemented in existing software, and yield heats of formation for compounds containing C, H, N, and O atoms with significantly improved accuracy over the standard NDDO schemes, PM5, PM3, AM1, and MNDO. The PDDG/PM3 results for heats of formatio...
متن کامل4-(Methylsulfanyl)-2-(p-toluenesulfonamido)butanoic acid
In the title compound, C(12)H(17)NO(4)S(2), the carboxyl groups link the mol-ecules into centrosymmetric dimers through O-H⋯O hydrogen bonds. An N-H⋯O hydrogen bond between the NH group of the l-methio-nine unit and a neighbouring carboxyl group, together with a complementary C-H⋯O contact to one O atom of the sulfonyl group, link the dimers into one-dimensional chains along the crystallographi...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2005
ISSN: 0108-7673
DOI: 10.1107/s0108767305093396