1-(3,5-Dinitrobenzoyl)-4-(2-methoxyphenyl)piperazine
Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher; IUCrData 5 (2020) x201523–; doi:10.1107/S2414314620015230

data_1559541
_publ_section_title
;
 1-(3,5-Dinitrobenzoyl)-4-(2-methoxyphenyl)piperazine
;
_journal_coeditor_code           TK4065
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x201523
_journal_paper_doi               10.1107/S2414314620015230
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C18 H18 N4 O6'
_chemical_formula_sum            'C18 H18 N4 O6'
_chemical_formula_weight         386.36
_chemical_name_systematic
;
1-(3,5-dinitrobenzoyl)-4-(2-methoxyphenyl)piperazine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.190(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.348(2)
_cell_length_b                   7.3059(5)
_cell_length_c                   19.3470(10)
_cell_measurement_reflns_used    3854
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.057
_cell_measurement_theta_min      2.561
_cell_volume                     3573.3(4)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015<i>b</i>) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7735
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.857
_diffrn_reflns_theta_min         2.561
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0413P)^2^+2.4765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                2600
_reflns_number_total             3854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4065sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559541
_cod_database_fobs_code          1559541
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              57301
_shelx_res_checksum              62510
_shelxl_version_number           2.014