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Table 1 Crystallographic data for compounds (I-V)

From: Investigation of supramolecular synthons and structural characterisation of aminopyridine-carboxylic acid derivatives

Compound

I

II

III

IV

V

CCDC deposition number

806013

806014

806010

806011

806012

Molecular formula

C5H5N2Cl

C12H11N2O2Cl

C12H12N3O2Cl

C12H10N2O2Cl

C12H10N3Cl

Molecular weight

128.56

250.68

265.70

285.12

295.68

Crystal system

Monoclinic

Orthorhombic

Monoclinic

Triclinic

Triclinic

Space group

P21/c

P212121

P21/c

P bar - 1

P bar - 1

a (Å)

11.9337 (10)

5.5003 (7)

17.061 (4)

3.7662 (4)

7.0854 (5)

b (Å)

4.6994 (4)

13.3896 (18)

5.3159 (15)

13.1822 (15)

7.3910 (5)

c (Å)

11.2252 (10)

16.314 (2)

13.700 (4)

13.1943 (15)

24.3724 (18)

α (°)

90

90

90

109.148 (2)

85.938 (1)

β (°)

112.601 (2)

90

104.642 (10)

92.991 (2)

82.727 (1)

γ (°)

90

90

90

96.214 (2)

86.869 (1)

V (Å3)

581.18 (9)

1201.5 (3)

1202.2 (6)

612.49 (12)

1261.54 (15)

Z

4

4

4

2

4

Dcalc (g cm-3)

1.469

1.386

1.468

1.546

1.557

Crystal dimensions (mm)

0.33 × 0.28 × 0.15

0.51 × 0.11 × 0.06

0.43 × 0.16 × 0.04

0.58 × 0.15 × 0.03

0.47 × 0.08 × 0.05

Colour

Colourless

Colourless

Brown

Colourless

Yellow

μ (mm-1)

0.535

0.309

0.315

0.524

0.321

Radiation λ (Å)

0.71073

0.71073

0.71073

0.71073

0.71073

Tmin/Tmax

0.8444/0.9226

0.8577/0.9829

0.8756/0.9869

0.7509/0.9834

0.8647/0.9857

Reflections measured

7105

9878

12497

12709

22025

Ranges/indices (h, k, l)

-16, 16; -6, 6;

-8, 8; -16, 20;

-24, 23; -7, 7;

-5, 5; -18, 18;

-9, 9; -9, 8;

-15, 15

-22, 24

-19, 19

-18, 18

-31, 31

θ limit (°)

1.9–30.0

2.9–32.6

2.5–30.1

1.6–30.0

1.7–27.5

Unique reflections

1670

4357

3500

3538

5750

Observed reflections

1531

3289

3007

2847

4709

(I > 2σ(I))

Parameters

73

157

164

163

441

Goodness of fit on F2

1.099

0.98

1.12

1.04

0.98

R1, wR2 [I ≥ 2σ(I)]

0.033, 0.092

0.046, 0.105

0.089, 0.237

0.038, 0.107

0.054, 0.163