Methyl 6-[(4-Bromobenzoyloxy)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthyl)methyl]-2-naphthalenecarboxylate
Gao, Q.; Yu, K.-L.; Mansuri, M. M.; Kerns, E. H.; Starrett, Jnr, J. E.; Acta Crystallographica Section C 51 (1995) 1672–1675; doi:10.1107/S0108270195001958

data_2003844
_publ_section_title
;Methyl
 6-[(4-Bromobenzoyloxy)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthyl)methyl]-2-naphthalenecarboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1672
_journal_page_last               1675
_journal_paper_doi               10.1107/S0108270195001958
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'grown from EtOAc'
_chemical_formula_moiety         'C34 H33 Br1 O4'
_chemical_formula_sum            'C34 H33 Br O4'
_chemical_formula_weight         585.538
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.916(1)
_cell_length_b                   13.808(2)
_cell_length_c                   35.841(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      40.95
_cell_measurement_theta_min      17.12
_cell_volume                     2927.8(8)
_diffrn_measurement_device       'Enraf-Nonus CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            3221
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        +-0.03
_diffrn_standards_interval_time  60
_exptl_absorpt_coefficient_mu    2.18
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.7673
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       rods
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.456
_refine_ls_extinction_coef       g=8.77E-7
_refine_ls_extinction_method     'correction = |F~c~|/(1 + gI~c~)'
_refine_ls_goodness_of_fit_obs   1.643
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2767
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2767
_reflns_number_total             3221
_reflns_observed_criterion       >=3\s(I)
_cod_data_source_file            pt1000.cif
_cod_data_source_block           pt1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2927.8(7)
_cod_original_formula_sum        'C34 H33 Br1 O4'
_cod_database_code               2003844