Supramolecular synthon competition in organic sulfonates: A CSD survey

被引：60

作者：

Haynes, DA

Chisholm, JA

Jones, W

Motherwell, WDS

机构：

[1] Pfizer Inst Pharmaceut Mat Sci, Dept Chem, Cambridge CB2 1EW, England

[2] Cambridge Crystallog Data Ctr, Cambridge CB2 1EZ, England

来源：

CRYSTENGCOMM | 2004年 / 6卷

关键词：

D O I：

10.1039/b413797c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The hydrogen bonding motifs seen in sulfonate salts have been examined using the CSD. In a total sample of 1069 sulfonate salts, 594 structures contain NH-donors, and this subset of structures has been investigated in detail. Several robust hydrogen-bonding motifs have been identified. A particularly robust R( 2,2) 8 motif, here called the bidentate motif, has been investigated in more detail. This motif occurs with a probability of 75.4% in the CSD, and 78.6% in the sulfonate salts. A set of rules for the prediction of the occurrence of the bidentate motif in sulfonate salts has been developed.

引用

页码：584 / 588

页数：5

共 15 条

[1] Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry [J].

Allen, FH ;

Motherwell, WDS .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2002, 58 :407-422

[2] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[3] Probabilities of formation of bimolecular cyclic hydrogen-bonded motifs in organic crystal structures: a systematic database analysis [J].

Allen, FH ;

Raithby, PR ;

Shields, GP ;

Taylor, R .

CHEMICAL COMMUNICATIONS, 1998, (09) :1043-1044

[4]

Bighley L.D., 1996, Encyclopedia of Pharmaceutical Technology, V13, P453

[5] New software for searching the Cambridge Structural Database and visualizing crystal structures [J].

Bruno, IJ ;

Cole, JC ;

Edgington, PR ;

Kessler, M ;

Macrae, CF ;

McCabe, P ;

Pearson, J ;

Taylor, R .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2002, 58 :389-397

[6] Statistical analysis of noncovalent interactions of anion groups in crystal structures .1. Hydrogen bonding of sulfate anions [J].

Chertanova, L ;

Pascard, C .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1996, 52 :677-684

[7] A new algorithm for performing three-dimensional searches of the Cambridge Structural Database [J].

Chisholm, JA ;

Motherwell, S .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :331-334

[8] SALT SELECTION FOR BASIC DRUGS [J].

GOULD, PL .

INTERNATIONAL JOURNAL OF PHARMACEUTICS, 1986, 33 (1-3) :201-217

[9] Engineering crystal symmetry and polar order in molecular host frameworks [J].

Holman, KT ;

Pivovar, AM ;

Ward, MD .

SCIENCE, 2001, 294 (5548) :1907-1911

[10] The probable number of hydrogen-bonded contacts for chemical groups in organic crystal structures [J].

Infantes, L ;

Motherwell, WDS .

CHEMICAL COMMUNICATIONS, 2004, (10) :1166-1167

← 1 2 →