Structure of methyl 2'-acetoxy-6'-<i>tert</i>-butyl-2-hydroxy-1,1'-binaphthalene-3-carboxylate, C~28~H~26~O~5~
Ondráυcek, J.; Pakhomova, S.; Novotný, J.; Hovorka, M.; Ščigel, R.; Acta Crystallographica Section C 50 (1994) 137–139; doi:10.1107/S0108270193005761

data_2009395
_publ_section_title
;
 Structure of methyl
 2'-acetoxy-6'-<i>tert</i>-butyl-2-hydroxy-1,1'-binaphthalene-3-carboxylate,
 C~28~H~26~O~5~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              137
_journal_page_last               139
_journal_paper_doi               10.1107/S0108270193005761
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C28 H26 O5'
_chemical_formula_weight         442.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                110.73(2)
_cell_angle_beta                 95.59(3)
_cell_angle_gamma                111.05(2)
_cell_formula_units_Z            2
_cell_length_a                   9.078(3)
_cell_length_b                   10.848(3)
_cell_length_c                   13.745(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      20.05
_cell_volume                     1141.7(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4291
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.352
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     402
_refine_ls_number_reflns         3404
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF~o~^2^ + 0.0009F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          3404
_reflns_number_total             3934
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            li1053.cif
_cod_data_source_block           li1053_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\sF~o~^2^ + 0.0009F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\sF~o~^2^ +
0.0009F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1141.8(7)
_cod_database_code               2009395