1-(5-Hydroxy-2,2,8,8-tetramethyl-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
Pawar, Sunayna; Gopaul, Kaalin; Moodley, Thrineshan; Omondi, Bernard; Koorbanally, Neil; Acta Crystallographica Section E 69 (2013) o484–; doi:10.1107/S1600536813005734

data_2237609
_publ_section_title
;
 1-(5-Hydroxy-2,2,8,8-tetramethyl-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           FF2099
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o484
_journal_paper_doi               10.1107/S1600536813005734
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H26 O5'
_chemical_formula_moiety         'C26 H26 O5'
_chemical_formula_sum            'C26 H26 O5'
_chemical_formula_weight         418.47
_chemical_name_systematic
1-(5-Hydroxy-2,2,8,8-tetramethyl-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.2280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6422(2)
_cell_length_b                   12.0871(3)
_cell_length_c                   18.4517(4)
_cell_measurement_reflns_used    71516
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.02
_cell_volume                     2122.64(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68753
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.9316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                4677
_reflns_number_total             5126
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2099.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237609
_cod_database_fobs_code          2237609