Synthesis, crystal structure and spectroscopic and Hirshfeld surface analysis of 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
Vusak, Vitomir; Vusak, Darko; Molcanov, Kresimir; Ernest, Mestrovic; Acta Crystallographica Section E 76 (2020) 239–244; doi:10.1107/S2056989020000225

data_2243261
_publ_section_title
;
 Synthesis, crystal structure and spectroscopic and Hirshfeld surface
 analysis of 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
;
_journal_coeditor_code           SU5534
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              239
_journal_page_last               244
_journal_paper_doi               10.1107/S2056989020000225
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C8 H7 N O5'
_chemical_formula_moiety         'C8 H7 N O5'
_chemical_formula_sum            'C8 H7 N O5'
_chemical_formula_weight         197.15
_chemical_name_systematic
;
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.678(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8249(2)
_cell_length_b                   14.3395(5)
_cell_length_c                   8.9089(3)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.594
_cell_measurement_theta_min      3.199
_cell_volume                     835.20(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015), PLATON (Spek, 2020) and publCIF
(Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Xcalibur Ruby Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3633
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.963
_diffrn_reflns_theta_min         6.772
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.64713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                1574
_reflns_number_total             1697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5534sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        835.21(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243261
_cod_database_fobs_code          2243261