Crystal structure of <i>N</i>'-[4-(dimethylamino)benzylidene]furan-2-carbohydrazide monohydrate
Sylla-Gueye, Rokhaya; Thiam, Ibrahima Elhadji; Orton, James; Coles, Simon; Gaye, Mohamed; Acta Crystallographica Section E 76 (2020) 660–663; doi:10.1107/S205698902000465X

data_2243357
_publ_section_title
;
 Crystal structure of
 <i>N</i>'-[4-(dimethylamino)benzylidene]furan-2-carbohydrazide
 monohydrate
;
_journal_coeditor_code           FY2143
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              660
_journal_page_last               663
_journal_paper_doi               10.1107/S205698902000465X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C14 H15 N3 O2, H2 O'
_chemical_formula_moiety         'C14 H15 N3 O2, H2 O'
_chemical_formula_sum            'C14 H17 N3 O3'
_chemical_formula_weight         275.30
_chemical_name_systematic
;
<i>N</i>'-[4-(Dimethylamino)benzylidene]furan-2-carbohydrazide 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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.245(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9328(5)
_cell_length_b                   11.2551(4)
_cell_length_c                   9.8092(3)
_cell_measurement_reflns_used    7776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.3130
_cell_measurement_theta_min      2.4410
_cell_volume                     1370.82(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         2.442
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2019)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0786P)^2^+0.3872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                2649
_reflns_number_total             3102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fy2143sup1.cif
_cod_data_source_block           I
_cod_database_code               2243357
_cod_database_fobs_code          2243357
_shelx_hkl_checksum              15734
_shelx_res_checksum              31403