(Pyridin-2-yl)methyl 2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate hemihydrate
Filali Baba, Yassir; Kandri Rodi, Youssef; Ouzidan, Younes; Mague, Joel T.; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar; IUCrData 2 (2017) x171038–; doi:10.1107/S2414314617010380

data_1546657
_publ_section_title
;
 (Pyridin-2-yl)methyl
 2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate
 hemihydrate
;
_journal_coeditor_code           VM4025
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171038
_journal_paper_doi               10.1107/S2414314617010380
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C22 H17 N3 O3, 0.5H2 O'
_chemical_formula_moiety         'C22 H17 N3 O3, 0.5(H2 O)'
_chemical_formula_sum            'C22 H18 N3 O3.5'
_chemical_formula_weight         380.40
_chemical_name_systematic
;
(Pyridin-2-yl)methyl
2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate
hemihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.6020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.96340(10)
_cell_length_b                   14.0708(3)
_cell_length_c                   25.7168(6)
_cell_measurement_reflns_used    7827
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.3539
_cell_measurement_theta_min      3.4374
_cell_volume                     1795.94(7)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13518
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.346
_diffrn_reflns_theta_min         3.437
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0310P)^2^+0.9731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                2673
_reflns_number_total             3502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4025sup1.cif
_cod_data_source_block           I
_cod_database_code               1546657
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              89766
_shelx_res_checksum              44185
_cod_database_fobs_code 1546657