<i>N</i>'-[(1<i>E</i>)-4-Hydroxy-3-methoxybenzylidene]isonicotinohydrazide monohydrate
Roopashree, K. R.; Inturi, Bharathkumar; Pujar, Gurubasavaraj V.; Prem Kumar, S. R.; Devarajegowda, H. C.; IUCrData 1 (2016) x161300–; doi:10.1107/S2414314616013006

data_1543985
_publ_section_title
;
 <i>N</i>'-[(1<i>E</i>)-4-Hydroxy-3-methoxybenzylidene]isonicotinohydrazide
 monohydrate
;
_journal_coeditor_code           BV4002
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161300
_journal_paper_doi               10.1107/S2414314616013006
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C14 H13 N3 O3, H2 O'
_chemical_formula_moiety         'C14 H13 N3 O3, H2 O'
_chemical_formula_sum            'C14 H15 N3 O4'
_chemical_formula_weight         289.29
_chemical_melting_point          298
_chemical_name_systematic
;
<i>N</i>'-[(1<i>E</i>)-4-Hydroxy-3-methoxybenzylidene]isonicotinohydrazide
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.086(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3687(7)
_cell_length_b                   13.0913(10)
_cell_length_c                   12.6778(11)
_cell_measurement_reflns_used    2249
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.541
_cell_measurement_theta_min      4.888
_cell_volume                     1371.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7361
_diffrn_reflns_theta_full        64.541
_diffrn_reflns_theta_max         64.541
_diffrn_reflns_theta_min         4.888
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       0.0065(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.2398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                1805
_reflns_number_total             2249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4002sup1.cif
_cod_data_source_block           I
_cod_database_code               1543985
_cod_database_fobs_code          1543985
_shelx_hkl_checksum              89572
_shelx_res_checksum              37558