A new amidrazone derivative with antimycobacterial activity
Billington, David C.; Lowe, Philip R.; Rathbone, Daniel L.; Schwalbe, Carl H.; Acta Crystallographica Section C 56 (2000) e211–e212; doi:10.1107/S0108270100004807

data_2010941
_publ_section_title
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 A new amidrazone derivative with antimycobacterial activity
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e211
_journal_page_last               e212
_journal_paper_doi               10.1107/S0108270100004807
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C18 H22 N4'
_chemical_formula_weight         294.40
_chemical_melting_point          360.5(11)
_chemical_name_systematic
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N'-(4-(1,1-dimethylpropyl)-benzylidene)-2-pyridinecarboxamidrazone
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.957(4)
_cell_length_b                   20.518(2)
_cell_length_c                   7.5220(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      8.64
_cell_volume                     3388.8(8)
_computing_cell_refinement       'CAD-4 Foftware'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADABS (Gould & Smith, 1986)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .072
_diffrn_reflns_av_sigmaI/netI    .0733
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6157
_diffrn_reflns_theta_full        72.06
_diffrn_reflns_theta_max         72.07
_diffrn_reflns_theta_min         4.03
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .549
_exptl_absorpt_correction_T_max  .921
_exptl_absorpt_correction_T_min  .469
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(CADABS; Gould & Smith, 1986)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .15
_refine_diff_density_max         .372
_refine_diff_density_min         -.246
_refine_ls_extinction_coef       .0011(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          .153
_refine_ls_R_factor_gt           .072
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1267P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .231
_reflns_number_gt                1635
_reflns_number_total             3316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0258.cif
_cod_data_source_block           I
_cod_depositor_comments
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'_chemical_melting_point' value '86.3 - 88.4\% corrected' was changed to
'360.5(11)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Adriana Da\<skevi\<c, 2007-06-07
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_cod_database_code               2010941
_cod_database_fobs_code          2010941