2-Methoxy-5-(4-nitrostyryl)phenol
Li, Z.; Su, G.; Acta Crystallographica Section C 51 (1995) 311–313; doi:10.1107/S0108270194008668

data_2010473
_publ_section_title
;
 2-Methoxy-5-(4-nitrostyryl)phenol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              311
_journal_page_last               313
_journal_paper_doi               10.1107/S0108270194008668
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H13 N O4'
_chemical_formula_weight         271.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 92.45(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.281(4)
_cell_length_b                   7.613(5)
_cell_length_c                   27.78(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      9
_cell_measurement_theta_min      5
_cell_volume                     1327.1(15)
_diffrn_measurement_device       AFC-5
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            2777
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        -1.6
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.0753
_exptl_absorpt_correction_T_min  0.8962
_exptl_absorpt_correction_type
' empirical based on \y scans (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'Transparent yellow'
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       Plate
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.21
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1263
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F~o~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          1453
_reflns_number_total             2535
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1058.cif
_cod_data_source_block           li1058_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1327(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H13 N1 O4'
_cod_database_code               2010473