3-{2-[(3-{(<i>E</i>)-2-[4-(Dimethylamino)phenyl]ethenyl}quinoxalin-2-yl)oxy]ethyl}-1,3-oxazolidin-2-one monohydrate
Ramli, Youssef; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o241–; doi:10.1107/S1600536811054481

data_2233334
_publ_section_title
;
 3-{2-[(3-{(<i>E</i>)-2-[4-(Dimethylamino)phenyl]ethenyl}quinoxalin-2-yl)oxy]ethyl}-1,3-oxazolidin-2-one
 monohydrate
;
_journal_coeditor_code           XU5414
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o241
_journal_paper_doi               10.1107/S1600536811054481
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H24 N4 O3, H2 O'
_chemical_formula_moiety         'C23 H24 N4 O3, H2 O'
_chemical_formula_sum            'C23 H26 N4 O4'
_chemical_formula_weight         422.48
_chemical_name_systematic
;
3-{2-[(3-{(<i>E</i>)-2-[4-(Dimethylamino)phenyl]ethenyl}quinoxalin-2-
yl)oxy]ethyl}-1,3-oxazolidin-2-one monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.209800(10)
_cell_length_b                   23.3271(4)
_cell_length_c                   12.3994(2)
_cell_measurement_reflns_used    7579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0491
_cell_measurement_theta_min      2.9846
_cell_volume                     2064.48(5)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28134
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.5463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                4141
_reflns_number_total             5836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5414.cif
_cod_data_source_block           I
_cod_original_cell_volume        2064.47(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233334
_cod_database_fobs_code          2233334