4

5a

CCDC Number

1868000

1868001

Molecular Formula

C18 H13 N O3

C18 H12 N2 O5

Molecular weight

292.29

336.30

Temperature

100

100

Crystal Size (mm)

0.30, 0.25, 0.01

0.45, 0.30, 0.2

Absorption coefficient (mm⁻¹)

0.094

0.108

T_min, T_max

0.972, 0.999

0.953, 0.979

Crystal system

Monoclinic

Monoclinic

Lattice parameters: a (Å), b (Å), c (Å)

12.6075 (10), 13.4863 (11), 8.3764 (7)

13.9231 (5), 13.4804 (4), 8.5039 (3)

α, β, γ (˚)

90, 97.358(6), 90

90, 104.793(2), 90

Space Group, Density, Z, Z¢, F(000)

P2₁/c, 1.370,4, 1, 608

P2₁/c, 1.447, 4, 1, 696

h_min,max; k_min,max; l_min,max;

−17, 17; −18, 17; −11, 11

−16, 16; −16, 15; −10, 10

Number of total/unique/observed reflections

21,374, 4143, 2684

13,358, 2704, 2346

No of parameters

200

231

R_int

0.0593

0.0321

R_all, R_obs

0.0843, 0.0500

0.0536, 0.0469

wR2_all, wR2_obs

0.1447, 0.1258

0.1401, 0.1346

Δρ_max,_min (eÅ⁻³)

0.359, −0.246

0.741, −0.341

G.o.F

1.015

1.063