Synthesis, molecular and crystal structure of 1-(1,2-dihydrophthalazin-1-ylidene)-2-[1-(thiophen-2-yl)ethylidene]hydrazine
Majoumo-Mbe, Felicite; Ngwang Nfor, Emmanuel; Kenfack Tsobnang, Patrice; Nguepmeni Eloundou, Valoise Brenda; Ngwain Yong, Joseph; Iris Efeti, Ikome; Acta Crystallographica Section E 75 (2019) 251–254; doi:10.1107/S2056989019000732

data_2242831
_publ_section_title
;
 Synthesis, molecular and crystal structure of
 1-(1,2-dihydrophthalazin-1-ylidene)-2-[1-(thiophen-2-yl)ethylidene]hydrazine
;
_journal_coeditor_code           LH5889
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              251
_journal_page_last               254
_journal_paper_doi               10.1107/S2056989019000732
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C14 H12 N4 S'
_chemical_formula_moiety         'C14 H12 N4 S'
_chemical_formula_sum            'C14 H12 N4 S'
_chemical_formula_weight         268.34
_chemical_name_common            '2-Acetylthiophene -1-phthalazinylhydrazone'
_chemical_name_systematic
;
1-(1,2-Dihydrophthalazin-1-ylidene)-2-[1-(thiophen-2-yl)ethylidene]hydrazine
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9210(2)
_cell_length_b                   11.6792(2)
_cell_length_c                   24.7020(4)
_cell_measurement_reflns_used    5823
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.206
_cell_measurement_theta_min      2.846
_cell_volume                     2573.70(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip,
2010), PLATON (Spek,
2009)
and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22778
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.400
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.99467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0334P)^2^+1.0293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                5743
_reflns_number_total             7849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5889sup1.cif
_cod_data_source_block           I
_cod_database_code               2242831