Ethyl 4-[3-(1<i>H</i>-imidazol-1-yl)propylamino]-3-nitrobenzoate
Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Loh, Wan-Sin; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2606–; doi:10.1107/S1600536811036300

data_2231941
_publ_section_title
;
 Ethyl 4-[3-(1<i>H</i>-imidazol-1-yl)propylamino]-3-nitrobenzoate
;
_journal_coeditor_code           IS2771
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2606
_journal_paper_doi               10.1107/S1600536811036300
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H18 N4 O4'
_chemical_formula_moiety         'C15 H18 N4 O4'
_chemical_formula_sum            'C15 H18 N4 O4'
_chemical_formula_weight         318.33
_chemical_name_systematic
;
Ethyl 4-[3-(1<i>H</i>-imidazol-1-yl)propylamino]-3-nitrobenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.4890(10)
_cell_angle_beta                 81.7320(10)
_cell_angle_gamma                67.9770(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4860(4)
_cell_length_b                   8.6175(4)
_cell_length_c                   11.7507(6)
_cell_measurement_reflns_used    6626
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      32.51
_cell_measurement_theta_min      2.59
_cell_volume                     775.83(7)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15358
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+0.1039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                3627
_reflns_number_total             4470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2771.cif
_cod_data_source_block           I
_cod_database_code               2231941
_cod_database_fobs_code          2231941