8-Iodo-5,7-dimethoxy-4-methyl-2<i>H</i>-chromen-2-one
Pereira Silva, P. S.; Parveen, Mehtab; Ali, Akhtar; Ramos Silva, M.; Acta Crystallographica Section E 67 (2011) o776–; doi:10.1107/S1600536811007549

data_2229637
_publ_section_title
;
 8-Iodo-5,7-dimethoxy-4-methyl-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           FJ2395
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o776
_journal_paper_doi               10.1107/S1600536811007549
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H11 I O4'
_chemical_formula_moiety         'C12 H11 I O4'
_chemical_formula_sum            'C12 H11 I O4'
_chemical_formula_weight         346.11
_chemical_melting_point          523
_chemical_name_common            8-iodo-5,7-dimethoxy-4-methylcoumarin
_chemical_name_systematic
;
8-Iodo-5,7-dimethoxy-4-methyl-2<i>H</i>-chromen-2-one
;
_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
_cell_angle_alpha                109.645(5)
_cell_angle_beta                 94.734(5)
_cell_angle_gamma                104.060(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1103(7)
_cell_length_b                   9.5825(10)
_cell_length_c                   9.9866(9)
_cell_measurement_reflns_used    5373
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1931
_cell_measurement_theta_min      2.5647
_cell_volume                     611.50(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.20
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0503P)^2^+0.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                2701
_reflns_number_total             2970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2395.cif
_cod_data_source_block           I
_cod_original_cell_volume        611.50(10)
_cod_database_code               2229637
_cod_database_fobs_code          2229637