5-Ethoxy-1,2-benzoquinone 2-Oxime
Carugo, O.; Charalambous, J.; Raghvani, D. V.; Sardone, N.; Acta Crystallographica Section C 52 (1996) 153–155; doi:10.1107/S0108270195007141

data_2004422
_publ_section_title
;
 5-Ethoxy-1,2-benzoquinone 2-Oxime
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              153
_journal_page_last               155
_journal_paper_doi               10.1107/S0108270195007141
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H9 N O3'
_chemical_formula_weight         167.16
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.979(1)
_cell_length_b                   10.800(2)
_cell_length_c                   18.713(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     804.1(3)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates Inc., 1985)'
_computing_publication_material  SDP
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2109
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.981
_refine_ls_number_parameters     113
_refine_ls_number_reflns         760
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          760
_reflns_number_total             1557
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1176.cif
_cod_data_source_block           na1176a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        804.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004422