Ethyl 5-{[(<i>E</i>)-2-(isonicotinoyl)hydrazinylidene]methyl}-3,4-dimethyl-1<i>H</i>-pyrrole-2-carboxylate dihydrate
Zhang, Zhao-Po; Wang, Yuan; Lu, Ming-Jia; Jia, Lei-Wei; Qiao, Hong-Chang; Acta Crystallographica Section E 67 (2011) o1413–; doi:10.1107/S1600536811017132

data_2230276
_publ_section_title
;
 Ethyl
 5-{[(<i>E</i>)-2-(isonicotinoyl)hydrazinylidene]methyl}-3,4-dimethyl-1<i>H</i>-pyrrole-2-carboxylate
 dihydrate
;
_journal_coeditor_code           CV5084
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1413
_journal_paper_doi               10.1107/S1600536811017132
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H18 N4 O3, 2H2 O'
_chemical_formula_moiety         'C16 H18 N4 O3, 2(H2 O)'
_chemical_formula_sum            'C16 H22 N4 O5'
_chemical_formula_weight         350.38
_chemical_name_systematic
;
Ethyl 5-{[(<i>E</i>)-2-(isonicotinoyl)hydrazinylidene]methyl}-
3,4-dimethyl-1<i>H</i>-pyrrole-2-carboxylate dihydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.814(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.297(4)
_cell_length_b                   18.120(6)
_cell_length_c                   11.834(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.70
_cell_volume                     1778.3(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10998
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+3.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                2671
_reflns_number_total             3839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5084.cif
_cod_data_source_block           I
_cod_original_cell_volume        1778.3(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2230276
_cod_database_fobs_code          2230276