(1<i>Z</i>)-Phthalazin-1(2<i>H</i>)-one isopropylidenehydrazone
Büyükgüngör, Orhan; Odabaşoğlu, Mustafa; A. M. Vijesh; H. S. Yathirajan; Acta Crystallographica Section E 63 (2007) o4084–o4085; doi:10.1107/S1600536807044807

data_2215335
_publ_section_title
;
 (1<i>Z</i>)-Phthalazin-1(2<i>H</i>)-one isopropylidenehydrazone
;
_journal_coeditor_code           AT2397
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4084
_journal_page_last               o4085
_journal_paper_doi               10.1107/S1600536807044807
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H12 N4'
_chemical_formula_moiety         'C11 H12 N4'
_chemical_formula_sum            'C11 H12 N4'
_chemical_formula_weight         200.25
_chemical_name_systematic
;
(1Z)-Phthalazin-1(2H)-one isopropylidenehydrazone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.74(4)
_cell_angle_beta                 84.40(4)
_cell_angle_gamma                83.53(4)
_cell_formula_units_Z            2
_cell_length_a                   7.176(4)
_cell_length_b                   7.789(4)
_cell_length_c                   9.800(4)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.67
_cell_volume                     533.9(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9440
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.3462
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.553
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.110
_refine_ls_extinction_coef       0.046(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.04P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                1679
_reflns_number_total             2095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2397.cif
_cod_data_source_block           I
_cod_database_code               2215335
_cod_database_fobs_code          2215335