<i>N</i>,<i>N</i>-Dimethyl-1<i>H</i>-pyrrole-2-carboxamide
Linden, A.; Wright, A. D.; König, G. M.; Acta Crystallographica Section C 51 (1995) 744–747; doi:10.1107/S0108270194011285

data_2003400
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethyl-1<i>H</i>-pyrrole-2-carboxamide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              744
_journal_page_last               747
_journal_paper_doi               10.1107/S0108270194011285
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
Suitable crystals of the title compound were
obtained from aqueous solution.
;
_chemical_formula_moiety         'C7 H10 N2 O'
_chemical_formula_sum            'C7 H10 N2 O'
_chemical_formula_weight         138.17
_chemical_name_systematic        ' N,N-dimethyl-1H-pyrrole-2-carboxamide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.82(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.620(2)
_cell_length_b                   6.887(2)
_cell_length_c                   13.616(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      15
_cell_volume                     1464.0(5)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1989)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
TEXSAN FINISH (Molecular Structure Corporation, 1989)
;
_computing_structure_refinement
;
TEXSAN LS (Molecular Structure Corporation, 1989)
;
_computing_structure_solution
' by direct methods using SHELXS86 direct methods (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2375
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0809
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.611
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     126
_refine_ls_number_reflns         890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F~o~ + (0.005F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0461
_refine_ls_wR_factor_obs         0.0353
_reflns_number_observed          890
_reflns_number_total             2135
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            pa1149.cif
_cod_data_source_block           L9402
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^F~o~ +
(0.005F~o~)^2^]' 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~ + (0.005F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1463.9(5)
_cod_database_code               2003400
_cod_database_fobs_code          2003400