Two New Stilbene Carbamates
Soto Bustamante, E. A.; Hanemann, T.; Haase, W.; Svoboda, I.; Fuess, H.; Acta Crystallographica Section C 51 (1995) 2192–2196; doi:10.1107/S0108270195004847

data_2004009
_publ_section_title
;
 Two New Stilbene Carbamates
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2192
_journal_page_last               2196
_journal_paper_doi               10.1107/S0108270195004847
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H15 N3 O6'
_chemical_formula_weight         357.32
_chemical_name_common            'stilbene-carbamate 2'
_chemical_name_systematic
;
4-[2-(2',4'-dinitrophenyl)ethenyl]phenylcarbamic acid ethyl ester
;
_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                90.00
_cell_angle_beta                 90.54(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.607(2)
_cell_length_b                   33.918(8)
_cell_length_c                   11.430(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      16.53
_cell_measurement_theta_min      2.99
_cell_volume                     3336.6(12)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
;
CAD-4 EXPRESS (Enraf-Nonius, 1993)
;
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'PLUTON93 (Speck, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      301(2)
_diffrn_measurement_device       Enraf-Nonius-CAD4
_diffrn_measurement_method       '\w/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0600
_diffrn_reflns_av_sigmaI/netI    0.0309
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_diffrn_reflns_limit_h_min       -09
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4872
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        .2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          1.25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .255
_refine_diff_density_min         -0.212
_refine_ls_extinction_coef       .0039(6)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.484
_refine_ls_restrained_S_obs      1.011
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_obs          '0.0435  [F~o~> 4 \s (F~o~)]'
_refine_ls_shift/esd_max         .077
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0680P)^2^+1.5520P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .2022
_refine_ls_wR_factor_obs         '0.1141 for all data'
_reflns_number_observed          3260
_reflns_number_total             4608
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1028.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (56
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (72
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3337.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004009