(1<i>R</i>,1'<i>R</i>,3<i>S</i>,3'<i>S</i>)-5,5',10,10'-Tetramethoxy-1,1',3,3'-tetramethyl-3,3',4,4'-tetrahydro-1<i>H</i>,1'<i>H</i>-8,8'-bi[benzo[<i>g</i>]isochromene]
Sejberg, Jimmy J. P.; Sperry, Jonathan; Choi, Ka Wai; Boyd, Peter D. W.; Brimble, Margaret A.; Acta Crystallographica Section E 64 (2008) o758–; doi:10.1107/S1600536808007599

data_2217863
_publ_section_title
(1<i>R</i>,1'<i>R</i>,3<i>S</i>,3'<i>S</i>)-5,5',10,10'-Tetramethoxy-1,1',3,3'-tetramethyl-3,3',4,4'-tetrahydro-1<i>H</i>,1'<i>H</i>-8,8'-bi[benzo[<i>g</i>]isochromene]
_journal_coeditor_code           BI2283
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o758
_journal_paper_doi               10.1107/S1600536808007599
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C34 H38 O6'
_chemical_formula_sum            'C34 H38 O6'
_chemical_formula_weight         542.64
_chemical_melting_point          541.15
_chemical_name_systematic
;(1<i>R</i>,1'<i>R</i>,3<i>S</i>,3'<i>S</i>)-5,5',10,10'-Tetramethoxy-1,1',3,3'-
tetramethyl-
3,3',4,4'-tetrahydro-1<i>H</i>,1'<i>H</i>-8,8'-bi[benzo[<i>g</i>]isochromene]
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8773(2)
_cell_length_b                   13.9298(2)
_cell_length_c                   23.1234(4)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      1.76
_cell_volume                     2859.42(9)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22789
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.1354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1542
_reflns_number_total             2035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2283.cif
_cod_data_source_block           I
_cod_database_code               2217863
_cod_database_fobs_code          2217863