Charge Density Distribution and Electrostatic Interactions of Ethionamide: An Inhibitor of enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis
Gnanasekaran, Rajalakshmi; Pavan, Mysore Srinivas; Kumaradhas, Poomani; RSC Adv.  (2014) –; doi:10.1039/C4RA07953A

data_7218151
_publ_section_title
;
 Charge Density Distribution and Electrostatic Interactions of
 Ethionamide: An Inhibitor of enoyl acyl carrier protein reductase (inhA)
 enzyme of Mycobacterium tuberculosis
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07953A
_journal_year                    2014
_chemical_formula_moiety         'C8 H10 N2 S'
_chemical_formula_sum            'C8 H10 N2 S'
_chemical_formula_weight         166.24
_chemical_name_common            2-ethylpyridine-4-carbothioamide
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '12-Oct-10 T00:48:47-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.394(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1626(2)
_cell_length_b                   14.9639(3)
_cell_length_c                   7.9231(2)
_cell_measurement_reflns_used    33722
_cell_measurement_temperature    104.8(4)
_cell_measurement_theta_max      51.99
_cell_measurement_theta_min      3.04
_cell_volume                     801.02(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'XD2006   (Volkov et al, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      104.8(4)
_diffrn_measured_fraction_theta_full 0.9941
_diffrn_measured_fraction_theta_max 0.9936
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54090
_diffrn_reflns_theta_full        52.0093
_diffrn_reflns_theta_max         51.99
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Bruker AXS, 2004'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1847
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         8622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
     calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0106P] where P=(Fo^2^+2Fc^2^)/3
     calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                8769
_reflns_number_total             8992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07953a2.cif
_cod_data_source_block           ethionamide
_cod_depositor_comments
;
 Marking atom 'DUM0' as a dummy atom.

 Antanas Vaitkus,
 2017-02-20

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-20

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        801.02(3)
_cod_original_sg_symbol_H-M      Ia
_cod_database_code               7218151