3-Acetoxy-6-hydroxy-2,4-dimethoxyacetophenone
Mukherjee, Shubhasish; Parmar, Virinder S; Errington, William; Acta Crystallographica Section C 54 (1998) 123–125; doi:10.1107/S0108270197012894

data_2006905
_publ_section_title
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 3-Acetoxy-6-hydroxy-2,4-dimethoxyacetophenone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              123
_journal_page_last               125
_journal_paper_doi               10.1107/S0108270197012894
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C12 H14 O6'
_chemical_formula_weight         254.23
_chemical_name_systematic
;
 3-Acetoxy-6-hydroxy-2,4-dimethoxyacetophenone
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9349(6)
_cell_length_b                   8.0535(3)
_cell_length_c                   18.6618(9)
_cell_measurement_reflns_used    7813
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.18
_cell_volume                     2394.90(17)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
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_computing_molecular_graphics    SHELXTL/PC
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_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1994)'
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0553P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1045
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_reflns_number_total             2913
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bm1189.cif
_cod_data_source_block           sm2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0553P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0553P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2394.90(10)
_cod_database_code               2006905
_cod_database_fobs_code          2006905