2-Oxochromen-4-yl 4-(dimethylamino)benzoate
Abou, Akoun; Djandé, Abdoulaye; Sessouma, Bintou; Saba, Adama; Kakou-Yao, Rita; Acta Crystallographica Section E 67 (2011) o2269–o2270; doi:10.1107/S1600536811030844

data_2231700
_publ_section_title
;
 2-Oxochromen-4-yl 4-(dimethylamino)benzoate
;
_journal_coeditor_code           TK2767
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2269
_journal_page_last               o2270
_journal_paper_doi               10.1107/S1600536811030844
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H15 N1 O4'
_chemical_formula_moiety         'C18 H15 N1 O4'
_chemical_formula_sum            'C18 H15 N O4'
_chemical_formula_weight         309.32
_chemical_melting_point          445
_chemical_name_systematic
;
2-Oxochromen-4-yl 4-(dimethylamino)benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                92.307(3)
_cell_angle_beta                 103.9350(10)
_cell_angle_gamma                109.852(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4939(2)
_cell_length_b                   10.2361(3)
_cell_length_c                   10.6620(3)
_cell_measurement_reflns_used    8424
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.723
_cell_measurement_theta_min      1.986
_cell_volume                     739.92(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8424
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         28.723
_diffrn_reflns_theta_min         1.986
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9753
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.00023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.05P)^2^ + 0.22P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2897
_reflns_number_total             3590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2767.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H15 N1 O4'
_cod_database_code               2231700
_cod_database_fobs_code          2231700