Table 1 Crystal parameters and structure refinement of the MNBBSH molecules.

Identification code

16101

16069

16070

CCDC No

1523454

1523455

1523456

Empirical formula

C₁₄H₁₃N₃O₄S

C₁₄H₁₃N₃O₄S

C₁₄H₁₃N₃O₄S

Formula weight

319.33

319.33

319.33

Temperature/K

296.15

296.15

296.15

Crystal system

triclinic

orthorhombic

monoclinic

Space group

P-1

Pna2₁

P2₁/a

a/Å

5.6589(4)

11.4510(12)

15.0244(8)

b/Å

10.5075(8)

25.587(3)

10.2232(5)

c/Å

12.1849(8)

5.1827(5)

20.0576(10)

α/°

93.869(5)

90

90

β/°

95.001(6)

90

102.826(5)

γ/°

98.126(6)

90

90

Volume/ų

712.18(9)

1518.5(3)

3003.9(3)

Z

2

4

8

ρ_calcmg/mm³

1.489

1.397

1.412

µ/mm^-1

0.250

0.234

0.237

F(000)

332.0

664.0

1328.0

Crystal size/mm³

0.43 × 0.28 × 0.12

0.44 × 0.18 × 0.15

0.32 × 0.09 × 0.06

2θ range for data collection

6.736 to 58.866°

5.956 to 58.842°

5.766 to 58.634°

Index ranges

−7 ≤ h ≤ 6, −10 ≤ k ≤ 13, −16 ≤ l ≤ 15

−15 ≤ h ≤ 15, −31 ≤ k ≤ 32, −6 ≤ l ≤ 6

−20 ≤ h ≤ 13, −13 ≤ k ≤ 13, −27 ≤ l ≤ 25

Reflections collected

5390

12184

18281

Independent reflections

3361[R(int) = 0.0160]

3678[R(int) = 0.0279]

7291[R(int) = 0.0380]

Data/restraints/parameters

3361/0/204

3678/1/205

7291/0/407

Goodness-of-fit on F²

1.048

1.100

1.027

Final R indexes [I > = 2σ (I)]

R₁ = 0.0429, wR₂ = 0.1002

R₁ = 0.0473, wR₂ = 0.1072

R₁ = 0.0553, wR₂ = 0.1180

Final R indexes [all data]

R₁ = 0.0559, wR₂ = 0.1118

R₁ = 0.0711, wR₂ = 0.1210

R₁ = 0.1099, wR₂ = 0.1415

Largest diff. peak/hole/e Å⁻³

0.28/−0.31

0.14/−0.25

0.24/−0.33

Flack parameter

—

0.08(14)

—