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Table 1 Crystal data and structure refinement details for methoxychromone derivative (1)

From: Induced secondary metabolites of the beneficial fungus Trichoderma harzianum M10 through OSMAC approach

 

Methoxychromone derivative (1)

CCDC number

2142932

Metabolite formula

C12H12O4

Temperature (K)

100

Wavelength (Ã…)

0.7000

Crystal system

Triclinic

Space group

P -1

a (Ã…)

7.4160(15)

b (Ã…)

7.9020(16)

c (Ã…)

9.6910(19)

α (°)

72.10(3)

β (°)

72.23(3)

γ (°)

78.84(3)

R-merge (last shell: 0.75–0.71 Å)

0.055 (0.224)

CC(1/2)

1.000 (0.982)

I/s(I)

10.11 (4.08)

Completeness (%)

97.5 (96.5)

Estimated mosaicity (°)

0.236

Volume

511.51 Ã…3

Z

2

Calculated density

1.430 g cm−3

q range for data collection (°)

2.684–29.756

All data / restraints / parameters

2999/0/149

R1 indices (I > 2 s(I), 1873)

0.0586

wR2

0.207, all data

F(000)

232

Largest diff. peak and hole

0.404 and − 0.382 e-/Å3

Goodness-of-fit on F2

0.82