Crystal structure of (3-hydroxy-4-methoxyphenyl)(pyrrolidin-1-yl)methanone, C 12 H 15 NO 3

C 12 H 15 NO 3 , monoclinic, P 2 1 / c (no. 14), a = 6.7230(2) Å, b = 11.1182(3) Å, c = 14.4996(5) Å, β = 94 . 8870 ( 10 ) ° , V = 1079.87(6) Å 3 , Z = 4, R gt ( F ) = 0.0511, wR ref ( F 2 ) = 0.1525, T = 170 K.

Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Experimental details
The intensity data were processed using the Bruker SAINT software [1].All hydrogen atoms were treated as riding atoms, with their positions idealized and their U iso values set to 1.2 times the U eq of their respective parent atoms.The crystal structure was solved using ShelXT [2] and refined with ShelXL [3].The entire refinement process was conducted using the Olex2 software [4].
In the context of this molecular configuration, the hydrogen moieties in the benzene ring have been substituted by hydroxyl and methoxy functional groups.Notably, the hydroxyl moiety reveals a carbon-oxygen bond (C7-O2) length measuring 1.364(3) Å, whereas the methoxy moiety exhibits a carbon-oxygen bond (C2-O3) length of 1.366(3) Å.Furthermore, the carbon-oxygen-carbon bond angle (C2-O3-C1) within the methoxy group is determined to be 116.54(15)°,precisely adhering to the predetermined range for bond lengths and angles [10][11][12].
In the crystalline structure, an intermolecular hydrogen bonding interaction between the hydroxyl and ketone groups (O2-H2⋯O1) has been identified.Notably, the O2-H2⋯O1 hydrogen bond exhibits a bond length of 1.8371(14) Å and a bond angle of 173.4( 1)°.These observations suggest the pivotal role of hydrogen bonding in conferring structural stability among the molecular entities.
Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
Competing interests: The authors declare no conflicts of interest regarding this article.Research funding: Natural Science Foundation of Shannxi Province (2021JM-561), Doctoral research fund project of Xianyang Vocational and Technical College (2021BK01) and the Key Laboratory of Molecular Imaging and Drug Synthesis of Xianyang City (2021QXNL-PT-0008).

Table  :
Data collection and handling.

Table  :
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å  ).