Crystal structure of 4-{(<i>E</i>)-[2-(pyridin-4-ylcarbonyl)hydrazin-1-ylidene]methyl}phenyl acetate monohydrate
Datta, Riya; Ramya, V.; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 71 (2015) o79–o80; doi:10.1107/S2056989014027819

data_2240348
_publ_section_title
;
 Crystal structure of
 4-{(<i>E</i>)-[2-(pyridin-4-ylcarbonyl)hydrazin-1-ylidene]methyl}phenyl
 acetate monohydrate
;
_journal_coeditor_code           SJ5434
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o79
_journal_page_last               o80
_journal_paper_doi               10.1107/S2056989014027819
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H13 N3 O3, H2 O'
_chemical_formula_moiety         'C15 H13 N3 O3, H2 O'
_chemical_formula_sum            'C15 H15 N3 O4'
_chemical_formula_weight         301.30
_chemical_name_systematic
;
4-{(<i>E</i>)-[2-(Pyridin-4-ylcarbonyl)hydrazin-1-ylidene]methyl}phenyl acetate
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.034(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3297(15)
_cell_length_b                   7.3058(7)
_cell_length_c                   12.4632(10)
_cell_measurement_reflns_used    4335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.061
_cell_measurement_theta_min      3.059
_cell_volume                     1472.8(2)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows  (Farrugia, 2012) and DIAMOND (Brandenburg,
2010)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker  APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8648
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         3.059
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.9514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.173
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.4633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2153
_reflns_number_total             2614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5434sup1.cif
_cod_data_source_block           I
_cod_database_code               2240348
_cod_database_fobs_code          2240348
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              41592
_shelx_res_checksum              828
_shelxl_version_number           2.014