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_2007302
_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.H2O'
_chemical_formula_sum            'C11 H14 N2 O6'
_chemical_formula_weight         270.24
_chemical_name_systematic        '3-Acetamido-6-nitrobenzyl acetate monohydrate'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 93.84(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.453(3)
_cell_length_b                   10.939(5)
_cell_length_c                   15.473(9)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10
_cell_volume                     1258.7(11)
_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      150.0(10)
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3800
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.426(2)
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_meas_temp 295(2)
_exptl_crystal_density_method    'flotation in mixture of CHCl~3~/CH~2~Cl~2~'
_exptl_crystal_description       'parallel piped'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.0033(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_obs          .0441
_refine_ls_shift/esd_max         -0.063
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.081P)^2^+0.38P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1386
_refine_ls_wR_factor_obs         .1185
_reflns_number_observed          2488
_reflns_number_total             3553
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1149.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '1.38 (at room temperature)'
was modified to '1.38'. 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^)+(0.081P)^2^+0.38P] 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^)+(0.081P)^2^+0.38P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007302