Crystal structure and Hirshfeld surface analysis of methyl 4-[(<i>E</i>)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-3-nitrobenzoate
Malek, Tanvirbanu J.; Gandhi, Sahaj A.; Barot, Vijay; Patel, Mukesh; Patel, Urmila H.; Acta Crystallographica Section E 74 (2018) 1239–1243; doi:10.1107/S2056989018011325

data_2242581
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of methyl
 4-[(<i>E</i>)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-3-nitrobenzoate
;
_journal_coeditor_code           DX2007
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1239
_journal_page_last               1243
_journal_paper_doi               10.1107/S2056989018011325
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C16 H14 Br N3 O5'
_chemical_formula_moiety         'C16 H14 Br N3 O5'
_chemical_formula_sum            'C16 H14 Br N3 O5'
_chemical_formula_weight         408.21
_chemical_name_systematic
;
Methyl
4-[(<i>E</i>)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-3-nitrobenzoate
;
_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   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 106.558(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3262(11)
_cell_length_b                   14.8369(19)
_cell_length_c                   14.0764(13)
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      3.31
_cell_volume                     1666.8(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.720
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4830
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         3.623
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       Plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.692
_refine_ls_extinction_coef       0.0076(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1859
_refine_ls_R_factor_gt           0.0964
_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^)+(0.0381P)^2^+5.1653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                1726
_reflns_number_total             3187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2007sup1.cif
_cod_data_source_block           I
_cod_database_code               2242581
_cod_database_fobs_code          2242581
_shelx_estimated_absorpt_t_min   0.66556
_shelx_estimated_absorpt_t_max   1.00000
_shelx_hkl_checksum              54473
_shelx_res_checksum              20703