Methyl 3,5-Dinitro-<i>trans</i>-cinnamate
Sharma, C. V. K.; Panneerselvam, K.; Desiraju, G. R.; Pilati, T.; Acta Crystallographica Section C 51 (1995) 1364–1366; doi:10.1107/S010827019500237X

data_2003722
_publ_section_title
;
 Methyl 3,5-Dinitro-<i>trans</i>-cinnamate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1364
_journal_page_last               1366
_journal_paper_doi               10.1107/S010827019500237X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H8 N2 O6'
_chemical_formula_weight         252.18
_chemical_melting_point          433
_chemical_name_common            'methyl 3,5-nitro-trans-cinnamate'
_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                 90.56(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.842(2)
_cell_length_b                   16.848(4)
_cell_length_c                   13.489(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1100.4(6)
_computing_cell_refinement       'Nicolet-Siemens P3 diffractometer software'
_computing_data_collection       'Nicolet-Siemens P3 diffractometer software'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978)
;
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet-Siemens P3'
_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     0.71069
_diffrn_reflns_av_sigmaI/netI    0.2410
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1932
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       needles
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.228
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_restrained_S_obs      1.228
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_obs          0.0476
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0695P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1295
_refine_ls_wR_factor_obs         0.1175
_reflns_number_observed          1136
_reflns_number_total             1932
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            se1059.cif
_cod_data_source_block           ester
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '433 K' was changed to '433' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003722