Crystal structures and Hirshfeld surface analyses of 6,8-dimethoxy-3-methyl-1<i>H</i>-isochromen-1-one and 5-bromo-6,8-dimethoxy-3-methyl-1<i>H</i>-isochromen-1-one chloroform monosolvate
Tiouabi, Mustapha; Tabacchi, Raphaël; Stoeckli-Evans, Helen; Acta Crystallographica Section E 76 (2020) 1107–1112; doi:10.1107/S2056989020007975

data_2243447
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of
 6,8-dimethoxy-3-methyl-1<i>H</i>-isochromen-1-one and
 5-bromo-6,8-dimethoxy-3-methyl-1<i>H</i>-isochromen-1-one chloroform
 monosolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1107
_journal_page_last               1112
_journal_paper_doi               10.1107/S2056989020007975
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C12 H11 Br O4, C H Cl3'
_chemical_formula_moiety         'C12 H11 Br O4, C H Cl3'
_chemical_formula_sum            'C13 H12 Br Cl3 O4'
_chemical_formula_weight         418.49
_chemical_name_systematic
;
5-Bromo-6,8-dimethoxy-3-methyl-1<i>H</i>-isochromen-1-one chloroform
monosolvate
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.161(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7655(9)
_cell_length_b                   20.4640(17)
_cell_length_c                   6.7332(5)
_cell_measurement_reflns_used    6618
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.00
_cell_volume                     1621.1(2)
_computing_cell_refinement
;
CELL in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_collection
;
EXPOSE in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_reduction
;
INTEGRATE in IPDS-I (Stoe & Cie, 2004)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '1 circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       '\f rotation'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3131
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.942
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       rod
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0526P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2066
_reflns_number_total             3131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2010sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243447
_cod_database_fobs_code          2243447
_shelx_estimated_absorpt_t_min   0.462
_shelx_estimated_absorpt_t_max   0.751
_shelx_hkl_checksum              13488
_shelx_res_checksum              84601