(<i>E</i>)-7-[(3-Chlorocinnamoyl)oxy]-4-methylcoumarin
Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Xia, Hai-Tao; Acta Crystallographica Section E 62 (2006) o4350–o4352; doi:10.1107/S1600536806035574

data_2210468
_publ_section_title
;
 (<i>E</i>)-7-[(3-Chlorocinnamoyl)oxy]-4-methylcoumarin
;
_journal_coeditor_code           AT2101
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4350
_journal_page_last               o4352
_journal_paper_doi               10.1107/S1600536806035574
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H13 Cl O4'
_chemical_formula_moiety         'C19 H13 Cl O4'
_chemical_formula_sum            'C19 H13 Cl O4'
_chemical_formula_weight         340.74
_chemical_melting_point          428
_chemical_name_common
;
(E)-7-[3-(3-chlorocinnamoyl)oxy]-4-methylcoumarin
;
_chemical_name_systematic
;
4-methyl-2-oxo-2H-1-benzopyran-7-yl 3-(3-chlorophenyl)prop-2-enoate
;
_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                 91.442(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.912(2)
_cell_length_b                   32.035(16)
_cell_length_c                   12.671(7)
_cell_measurement_reflns_used    1086
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.565
_cell_measurement_theta_min      2.495
_cell_volume                     1587.4(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens,1996)'
_computing_data_reduction        'SAINT (Siemens,1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.1134
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8258
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+1.7481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                1377
_reflns_number_total             2811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2101.cif
_cod_data_source_block           I
_cod_original_cell_volume        1587.6(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210468