Nitro Derivatives of 3-Acetamidobenzyl Acetate
Mazurek, Jarosław; Lis, Tadeusz; Rusek, Grzegorz; Krajewski, Krzysztof; Acta Crystallographica Section C 54 (1998) 863–867; doi:10.1107/S0108270197008123

data_2007301
_publ_section_title
;
 Nitro Derivatives of 3-Acetamidobenzyl Acetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              863
_journal_page_last               867
_journal_paper_doi               10.1107/S0108270197008123
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C11 H12 N2 O5'
_chemical_formula_sum            'C11 H12 N2 O5'
_chemical_formula_weight         252.23
_chemical_name_systematic        '3-Acetamido-6-nitrobenzyl acetate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 92.35(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.874(7)
_cell_length_b                   17.833(16)
_cell_length_c                   13.277(15)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     1153(2)
_computing_cell_refinement       'Kuma KM4 software'
_computing_data_collection       'Kuma KM4 software (Kuma diffraction, 1989)'
_computing_data_reduction        'Kuma KM4 software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1914
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.453(2)
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_meas_temp 295(2)
_exptl_crystal_density_method    'flotation in an aqueous solution of KI'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_obs          .0426
_refine_ls_shift/esd_max         -0.036
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.083P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1217
_refine_ls_wR_factor_obs         .1095
_reflns_number_observed          1400
_reflns_number_total             1688
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1149.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '1.40 (at room temperature)'
was modified to '1.40'. New tag '_exptl_crystal_density_meas_temp'
was created. The value of new tag set to - '295(2)'.

Automatic conversion script
Id: cif_fix_values 3130 2015-03-20 13:55:49Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.083P)^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^)+(0.083P)^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        1153(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007301