4-Acetoxy-3,5,6-trimethyl-2-(3-oxobutyl)phenyl 4-nitrobenzoate
Prabhakar, C.; Vyas, K.; Moses Babu, J.; Sarma, M. R.; Om Reddy, G.; Acta Crystallographica Section C 55 (1999) IUC9900160–; doi:10.1107/S0108270199098212

data_2009312
_publ_section_title
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 4-Acetoxy-3,5,6-trimethyl-2-(3-oxobutyl)phenyl 4-nitrobenzoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900160
_journal_paper_doi               10.1107/S0108270199098212
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C22 H23 N O7'
_chemical_formula_sum            'C22 H23 N O7'
_chemical_formula_weight         413.43
_chemical_name_systematic
;
4-[4-Acetyloxy-3,5,6-trimethyl-1-[4-nitrobenzoyl]oxy-2-yl]butan-2-one
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 104.593(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1860(10)
_cell_length_b                   8.7763(9)
_cell_length_c                   20.4128(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      20.6
_cell_volume                     2112.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control software'
_computing_data_collection       'MSC/AFC Diffractometer Control software'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4361
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0.95
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.0000080(10)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.799
_refine_ls_goodness_of_fit_ref   1.931
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.0038
_refine_ls_shift/su_mean         0.0024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0836
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                3113
_reflns_number_total             4159
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            qa0185.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009312
_cod_database_fobs_code          2009312