Crystal structure of 2-[(2<i>E</i>)-2-methyl-3-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylhydrazinecarboxamide
Saritha, S. R.; Anitha, L.; Layana, S. R.; Sithambaresan, M.; Sudarsanakumar, M. R.; Acta Crystallographica Section E 75 (2019) 163–166; doi:10.1107/S2056989018018376

data_2242816
_publ_section_title
;
 Crystal structure of
 2-[(2<i>E</i>)-2-methyl-3-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylhydrazinecarboxamide
;
_journal_coeditor_code           JJ2206
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              163
_journal_page_last               166
_journal_paper_doi               10.1107/S2056989018018376
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H17 N3 O'
_chemical_formula_moiety         'C17 H17 N3 O'
_chemical_formula_sum            'C17 H17 N3 O'
_chemical_formula_weight         279.33
_chemical_name_systematic
2-[(2<i>E</i>)-2-Methyl-3-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylhydrazinecarboxamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.652(3)
_cell_angle_beta                 99.111(3)
_cell_angle_gamma                97.416(4)
_cell_formula_units_Z            4
_cell_length_a                   10.2140(6)
_cell_length_b                   10.5133(8)
_cell_length_c                   15.3297(10)
_cell_measurement_reflns_used    3309
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.650
_cell_measurement_theta_min      2.626
_cell_volume                     1530.51(18)
_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
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXL2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0187
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12172
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.243
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0510
_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^)+(0.1017P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                4038
_reflns_number_total             7346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jj2206sup1.cif
_cod_data_source_block           I
_cod_database_code               2242816
_cod_database_fobs_code          2242816
_shelx_hkl_checksum              52765
_shelx_res_checksum              27989