Crystal structure of (<i>E</i>)-<i>N</i>-{2-[2-(2-chlorobenzylidene)hydrazin-1-yl]-2-oxoethyl}-4-methylbenzamide monohydrate
Purandara, H.; Foro, Sabine; Gowda, B. Thimme; Acta Crystallographica Section E 71 (2015) 795–798; doi:10.1107/S2056989015011147

data_2240846
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>-{2-[2-(2-chlorobenzylidene)hydrazin-1-yl]-2-oxoethyl}-4-methylbenzamide
 monohydrate
;
_journal_coeditor_code           SU5148
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              795
_journal_page_last               798
_journal_paper_doi               10.1107/S2056989015011147
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H16 Cl N3 O2, H2 O'
_chemical_formula_moiety         'C17 H16 Cl N3 O2, H2 O'
_chemical_formula_sum            'C17 H18 Cl N3 O3'
_chemical_formula_weight         347.79
_chemical_name_systematic
'(<i>E</i>)-<i>N</i>-{2-[2-(2-Chlorobenzylidene)hydrazin-1-yl]-2-oxoethyl}-4-methylbenzamide monohydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.049(8)
_cell_angle_beta                 100.324(9)
_cell_angle_gamma                102.870(9)
_cell_formula_units_Z            2
_cell_length_a                   6.9729(7)
_cell_length_b                   10.6420(10)
_cell_length_c                   11.8790(10)
_cell_measurement_reflns_used    3287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      3.05
_cell_volume                     837.88(14)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur single crystal X-ray diffractometer
with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega 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  0.0088
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5538
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.8858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.4048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                2829
_reflns_number_total             3393
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5148sup1.cif
_cod_data_source_block           I
_cod_database_code               2240846
_cod_database_fobs_code          2240846