2,2-Bis(2-methoxyphenyl)-4-methyl-8,9-epoxy-7,8,9,10-tetrahydro-2<i>H</i>-benzo[<i>h</i>]chromene
Chinnakali, Kandasamy; Fun, Hoong-Kun; Sriraghavan, Kamaraj; Ramakrishnan, Vayalakkavoor T.; Acta Crystallographica Section C 55 (1999) 768–770; doi:10.1107/S0108270198018071

data_2008484
_publ_section_title
2,2-Bis(2-methoxyphenyl)-4-methyl-8,9-epoxy-7,8,9,10-tetrahydro-2<i>H</i>-benzo[<i>h</i>]chromene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              768
_journal_page_last               770
_journal_paper_doi               10.1107/S0108270198018071
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C28 H26 O4'
_chemical_formula_sum            'C28 H26 O4'
_chemical_formula_weight         426.49
_chemical_name_systematic
;
2,2-di(2-methoxyphenyl)-4-methyl-7,8,9,10-tetrahydro-8,9epoxy[2H]benzo
[ 1,2-b]chromene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.3300(10)
_cell_angle_beta                 97.8860(10)
_cell_angle_gamma                92.9430(10)
_cell_formula_units_Z            4
_cell_length_a                   8.44810(10)
_cell_length_b                   16.46520(10)
_cell_length_c                   16.8140(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.27
_cell_volume                     2235.74(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.063
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17735
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.0063(10)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_gt           0.049
_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^)+(0.0513P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                5133
_reflns_number_total             10384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1398.cif
_cod_data_source_block           na1398
_cod_original_cell_volume        2235.72(4)
_cod_database_code               2008484