4-(2-{2-[2-(2-Nitro-1<i>H</i>-imidazol-1-yl)ethoxy]ethoxy}ethoxy)benzaldehyde
Li, Shu-Xian; Zhang, Da-Hai; Fun, Hoong-Kun; Hemamalini, Madhukar; Acta Crystallographica Section E 67 (2011) o1206–; doi:10.1107/S1600536811014322

data_2230137
_publ_section_title
;
 4-(2-{2-[2-(2-Nitro-1<i>H</i>-imidazol-1-yl)ethoxy]ethoxy}ethoxy)benzaldehyde
;
_journal_coeditor_code           RZ2583
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1206
_journal_paper_doi               10.1107/S1600536811014322
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H19 N3 O6'
_chemical_formula_moiety         'C16 H19 N3 O6'
_chemical_formula_sum            'C16 H19 N3 O6'
_chemical_formula_weight         349.34
_chemical_name_systematic
;
4-(2-{2-[2-(2-Nitro-1<i>H</i>-imidazol-1-yl)ethoxy]ethoxy}ethoxy)benzaldehyde
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.4403(3)
_cell_length_b                   11.4686(8)
_cell_length_c                   31.2763(19)
_cell_measurement_reflns_used    3196
_cell_measurement_temperature    100.010(10)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.64
_cell_volume                     1592.72(18)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11825
_diffrn_reflns_theta_full        30.22
_diffrn_reflns_theta_max         30.22
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.8954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.4321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                2243
_reflns_number_total             2763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2583.cif
_cod_data_source_block           I
_cod_database_code               2230137
_cod_database_fobs_code          2230137