Crystal structure of 2-{[1-(2-methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yloxy]carbonyl}benzoic acid
Shahid, Hafiz Abdullah; Jahangir, Sajid; Shah, Syed Adnan Ali; Zaki, Hamizah Mohd; Naz, Humera; Acta Crystallographica Section E 70 (2014) o1237–o1238; doi:10.1107/S1600536814023927

data_2240169
_publ_section_title
;
 Crystal structure of
 2-{[1-(2-methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yloxy]carbonyl}benzoic
 acid
;
_journal_coeditor_code           RZ5138
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1237
_journal_page_last               o1238
_journal_paper_doi               10.1107/S1600536814023927
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H15 N3 O6'
_chemical_formula_moiety         'C15 H15 N3 O6'
_chemical_formula_sum            'C15 H15 N3 O6'
_chemical_formula_weight         333.30
_chemical_melting_point_gt       461
_chemical_melting_point_lt       463
_chemical_name_systematic
;
2-{[1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yloxy]carbonyl}benzoic
acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.056(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.189(3)
_cell_length_b                   6.9489(17)
_cell_length_c                   19.979(5)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.11
_cell_volume                     1538.1(7)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_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  0.0819
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20047
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         3.107
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.0086(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0414P)^2^+0.8462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                2515
_reflns_number_total             2865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5138sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1538.0(6)
_cod_database_code               2240169
_cod_database_fobs_code          2240169
_shelx_hkl_checksum              54098
_shelx_res_checksum              72212