Ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate: a second triclinic polymorph
Shashidhar Bharadwaj, S.; Kumara, Karthik; Poojary, Boja; Yathirajan, H. S.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S.; IUCrData 1 (2016) x160739–; doi:10.1107/S2414314616007392

data_1543352
_publ_section_title
;
 Ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate: a second triclinic
 polymorph
;
_journal_coeditor_code           SJ4012
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160739
_journal_paper_doi               10.1107/S2414314616007392
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H13 F2 N O2'
_chemical_formula_moiety         'C18 H13 F2 N O2'
_chemical_formula_sum            'C18 H13 F2 N O2'
_chemical_formula_weight         313.29
_chemical_name_systematic
;
Ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                67.15(2)
_cell_angle_beta                 72.45(3)
_cell_angle_gamma                82.91(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9998(8)
_cell_length_b                   9.0314(6)
_cell_length_c                   10.2747(5)
_cell_measurement_reflns_used    3269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.1
_cell_measurement_theta_min      27.5
_cell_volume                     733.76(18)
_computing_cell_refinement
;
<i>CrystalClear SM-Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear SM-Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear SM-Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4288
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.089
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(NUMABS; Rigaku 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0867P)^2^+0.0798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                2198
_reflns_number_total             3269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4012sup1.cif
_cod_data_source_block           I
_cod_database_code               1543352
_cod_database_fobs_code          1543352
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              58843
_shelx_res_checksum              67654