Crystal structure, Hirshfeld surface analysis, inter-action energy and energy framework calculations, as well as density functional theory (DFT) com-putation, of methyl 2-oxo-1-(prop-2-yn-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate.
El-Mrabet, Ayoub; Haoudi, Amal; Dalbouha, Samira; Skalli, Mohamed Khalid; Hökelek, Tuncer; Capet, Frederic; Kandri Rodi, Youssef; Mazzah, Ahmed; Sebbar, Nada Kheira; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 883–889; doi:10.1107/S2056989023007557

data_2022857
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis, inter-action energy and
 energy framework calculations, as well as density functional theory (DFT)
 com-putation, of methyl
 2-oxo-1-(prop-2-yn-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate.
;
_journal_coeditor_code           WM5688
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              883
_journal_page_last               889
_journal_paper_doi               10.1107/S2056989023007557
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C14 H11 N O3'
_chemical_formula_moiety         'C14 H11 N O3'
_chemical_formula_sum            'C14 H11 N O3'
_chemical_formula_weight         241.24
_chemical_name_systematic
;
Methyl 2-oxo-1-(prop-2-ynyl)-1,2-dihydroquinoline-4-carboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                81.759(2)
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;
SAINT (Bruker, 2019)
;
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;
APEX3 (Bruker, 2019)
;
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SAINT (Bruker, 2019)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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;
SHELXL (Sheldrick, 2015b)
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;
SHELXT (Sheldrick, 2015a)
;
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker DUO PHOTON III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0218
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.817
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_decay_%        1
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_diffrn_standards_interval_time  1
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
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_exptl_crystal_size_mid          0.14
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_refine_diff_density_min         -0.284
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.0640P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 2022857.cif.'
_cod_database_code               2022857
_cod_database_fobs_code          2022857
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.989
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