3-(4-Iodophenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>f</i>]chromen-1-one
Dean, Raven; Miller, Chelsea N.; Zingales, Sarah K.; Padgett, Clifford W.; IUCrData 5 (2020) x200110–; doi:10.1107/S2414314620001108

data_1557210
_publ_section_title
;
 3-(4-Iodophenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>f</i>]chromen-1-one
;
_journal_coeditor_code           HB4334
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x200110
_journal_paper_doi               10.1107/S2414314620001108
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C19 H13 I O2'
_chemical_formula_moiety         'C19 H13 I O2'
_chemical_formula_sum            'C19 H13 I O2'
_chemical_formula_weight         400.19
_chemical_name_systematic
;
3-(4-Iodophenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>f</i>]chromen-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.947(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0481(3)
_cell_length_b                   18.2185(8)
_cell_length_c                   12.6391(6)
_cell_measurement_reflns_used    5447
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.8050
_cell_measurement_theta_min      2.0100
_cell_volume                     1568.02(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23424
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.059
_diffrn_reflns_theta_min         2.008
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.768
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.335
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.813
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+1.6677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3493
_reflns_number_total             5656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4334sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557210
_cod_database_fobs_code          1557210
_shelx_estimated_absorpt_t_min   0.302
_shelx_estimated_absorpt_t_max   0.547
_shelx_hkl_checksum              6508
_shelx_res_checksum              68643