3-(Ethoxycarbonyldihydroxymethyl)-2-oxo-1,2-dihydroquinoxaline
Ferfra, S.; Ahabchane, N.; Essassi, E. M.; Pierrot, M.; Acta Crystallographica Section C 56 (2000) e463–e464; doi:10.1107/S0108270100012142

data_2011441
_publ_section_title
;
 3-(Ethoxycarbonyldihydroxymethyl)-2-oxo-1,2-dihydroquinoxaline
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e463
_journal_page_last               e464
_journal_paper_doi               10.1107/S0108270100012142
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C12 H12 N2 O5'
_chemical_formula_sum            'C12 H12 N2 O5'
_chemical_formula_weight         264.24
_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'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 99.122(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   7.6475(4)
_cell_length_b                   9.2255(3)
_cell_length_c                   17.521(5)
_cell_measurement_reflns_used    2522
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1
_cell_volume                     1220.5(4)
_computing_data_collection       'KappaCCD Software (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_publication_material  maXus
_computing_structure_refinement  'maXus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2363
_diffrn_reflns_theta_max         25.6
_exptl_absorpt_coefficient_mu    .114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-red
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .31
_refine_diff_density_min         -.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.479
_refine_ls_goodness_of_fit_ref   1.472
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1919
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .048
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1/[\s^2^(Fo^2^) + 0.03Fo^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .054
_refine_ls_wR_factor_ref         .054
_reflns_number_gt                1919
_reflns_number_total             2363
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            qa0354.cif
_cod_data_source_block           IV
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
19 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011441
_cod_database_fobs_code          2011441