3,4-Dimethylphenyl quinoline-2-carboxylate
Fazal, E.; Kaur, Manpreet; Sudha, B. S.; Nagarajan, S.; Jasinski, Jerry P.; Acta Crystallographica Section E 69 (2013) o1853–o1854; doi:10.1107/S1600536813032157

data_2238912
_publ_section_title
;
 3,4-Dimethylphenyl quinoline-2-carboxylate
;
_journal_coeditor_code           QM2101
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1853
_journal_page_last               o1854
_journal_paper_doi               10.1107/S1600536813032157
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H15 N O2'
_chemical_formula_moiety         'C18 H15 N O2'
_chemical_formula_sum            'C18 H15 N O2'
_chemical_formula_weight         277.32
_chemical_name_systematic
;
3,4-Dimethylphenyl quinoline-2-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
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_cell_length_b                   15.4196(4)
_cell_length_c                   14.6585(4)
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.2793
_cell_measurement_theta_min      4.6656
_cell_volume                     1399.38(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_theta_max         72.318
_diffrn_reflns_theta_min         4.161
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            'clear red'
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_exptl_crystal_description       irregular
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.44
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_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.277
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_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_goodness_of_fit_ref   1.051
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.1805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2387
_reflns_number_total             2740
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
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_shelx_hkl_checksum              53765
_shelx_res_checksum              81907