Dimethyl 3,3-dimethoxy-4,4'-methylenedi-2-naphthoate
Rui He; En Gao; Shao-Jin Gu; Da-Bin Qin; Acta Crystallographica Section E 63 (2007) o3508–o3508; doi:10.1107/S1600536807033909

data_2214591
_publ_section_title
;
 Dimethyl 3,3-dimethoxy-4,4'-methylenedi-2-naphthoate
;
_journal_coeditor_code           CI2414
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3508
_journal_page_last               o3508
_journal_paper_doi               10.1107/S1600536807033909
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H24 O6'
_chemical_formula_moiety         'C27 H24 O6'
_chemical_formula_sum            'C27 H24 O6'
_chemical_formula_weight         444.46
_chemical_name_systematic
;
Dimethyl 3,3-dimethoxy-4,4'-methylenedi-2-naphthoate
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9871(4)
_cell_length_b                   20.0999(5)
_cell_length_c                   8.7466(3)
_cell_measurement_reflns_used    19190
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.04
_cell_volume                     2185.78(12)
_computing_cell_refinement       <i>RAPID-AUTO</i>
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku/MSC, 2004)'
_computing_data_reduction        <i>RAPID-AUTO</i>
_computing_molecular_graphics    '<i>XP</i> in <i>SHELXTL</i> (Bruker, 1997)'
_computing_publication_material  <i>SHELXL97</i>
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21180
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.58
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.202
_refine_ls_extinction_coef       0.0128(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0356
_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^)+(0.056P)^2^+0.7416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                4617
_reflns_number_total             5007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2414.cif
_cod_data_source_block           I
_cod_original_cell_volume        2185.78(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214591
_cod_database_fobs_code          2214591