Crystal structure of 13-(2-methoxyphenyl)-3,4-dihydro-2<i>H</i>-indazolo[1,2-<i>b</i>]phthalazine-1,6,11(13<i>H</i>)-trione
Bouraiou, Abdelmalek; Bouacida, Sofiane; Merazig, Hocine; Chibani, Aissa; Bouaziz, Zouhair; Acta Crystallographica Section E 71 (2015) o604–o605; doi:10.1107/S2056989015013894

data_2240955
_publ_section_title
;
 Crystal structure of
 13-(2-methoxyphenyl)-3,4-dihydro-2<i>H</i>-indazolo[1,2-<i>b</i>]phthalazine-1,6,11(13<i>H</i>)-trione
;
_journal_coeditor_code           SU5175
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o604
_journal_page_last               o605
_journal_paper_doi               10.1107/S2056989015013894
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H18 N2 O4'
_chemical_formula_moiety         'C22 H18 N2 O4'
_chemical_formula_sum            'C22 H18 N2 O4'
_chemical_formula_weight         374.38
_chemical_name_systematic
13-(2-Methoxyphenyl)-3,4-dihydro-2<i>H</i>-indazolo[1,2-<i>b</i>]phthalazine-1,6,11(13<i>H</i>)-trione
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.1990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5839(2)
_cell_length_b                   11.8474(2)
_cell_length_c                   17.5317(4)
_cell_measurement_reflns_used    7478
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      3.01
_cell_volume                     1742.66(6)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17655
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.6856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                3865
_reflns_number_total             5142
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5175sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240955
_cod_database_fobs_code          2240955