Ethyl <i>N</i>-Methyl-2-pyrrolylcarbonylhydrazinocarboxylate
Liu-Gonzalez, M.; Sanz-Ruiz, F.; Gonzalez-Rosende, M. E.; Lozano-Lucía, O.; Zaballos-García, E.; Sepulveda-Arqués, J.; Acta Crystallographica Section C 53 (1997) 490–491; doi:10.1107/S0108270196013583

data_2006066
_publ_section_title
;
 Ethyl <i>N</i>-Methyl-2-pyrrolylcarbonylhydrazinocarboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              490
_journal_page_last               491
_journal_paper_doi               10.1107/S0108270196013583
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C9 H13 N3 O3'
_chemical_formula_structural     'C9 N3 O3 H13'
_chemical_formula_sum            'C9 H13 N3 O3'
_chemical_formula_weight         211.22
_chemical_name_systematic
;
N'-Ethoxiyarbonyl-1-Methylpyrrole-2-carbohydrazide.
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.363(1)
_cell_length_b                   9.363(1)
_cell_length_c                   11.015(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      6
_cell_volume                     836.3(2)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1991)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q scan technique'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1844
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        2.40
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_Flack   -0.1871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.734
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'non-Poisson contribution'
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1496
_reflns_number_total             1844
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ka1194.cif
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        836.2(3)
_cod_database_code               2006066