The Crystal Structure Of 4-(methoxycarbonyl)benzoic Acid, C9H8O4

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Source of materials

The synthetic methods of the title compound is esterification of dicarboxylic acids, reported in the literature [4].

The commercially crude compound was recrystallized two times from MeOH/water (1:1) solution, and then colourless plate crystals were obtained by slow evaporation at room temperature within 3 days.

Table 1:

Data collection and handling.

Crystal:Plate, colorless
Size:1 × 0.5 × 0.5 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:0.12 mm−1
Diffractometer, scan mode:Bruker APEX-II, φ and ω-scans
θmax, completeness:24.5°, >99%
N(hkl)measured, N(hkl)unique, Rint:4168, 1381, 0.044
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 1234
N(param)refined:142
Programs:Bruker programs [1], SHELX [2], Diamond [3]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

AtomxyzUiso*/Ueq
O11.3318(3)−0.1037(3)0.45175(5)0.0606(5)
O21.2710(3)0.2185(3)0.49001(5)0.0641(5)
O30.3215(3)0.2300(3)0.29061(6)0.0671(5)
O40.3219(3)0.5704(2)0.32388(5)0.0552(5)
C10.6029(4)0.2883(3)0.35776(6)0.0384(5)
C20.7295(4)0.0786(3)0.35459(7)0.0474(5)
C30.9276(4)0.0128(4)0.38676(7)0.0475(5)
C40.9980(4)0.1564(3)0.42301(6)0.0393(5)
C50.8676(4)0.3648(4)0.42667(7)0.0488(5)
C60.6715(4)0.4310(3)0.39419(7)0.0468(5)
C71.2139(4)0.0862(3)0.45716(6)0.0426(5)
C80.4002(4)0.3557(3)0.32077(6)0.0414(5)
C90.1358(5)0.6526(4)0.28770(7)0.0602(6)
H9A0.20990.61650.25840.090*
H9B0.11550.81440.29040.090*
H9C−0.04090.58120.29050.090*
H11.411(7)0.188(10)0.5079(15)0.23(3)*
H20.679(5)−0.020(4)0.3302(8)0.063(7)*
H31.011(5)−0.130(4)0.3844(7)0.052(6)*
H40.915(5)0.469(4)0.4515(8)0.062(6)*
H50.584(5)0.573(4)0.3962(8)0.060(6)*

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