2-[1-(4-Bromophenyl)-2-nitroethyl]hexanoic acid
Zhang, Yanpeng; Zhang, Can; Xia, Ai-Bao; Acta Crystallographica Section E 70 (2014) o518–; doi:10.1107/S1600536814006941

data_2239297
_publ_section_title
;
 2-[1-(4-Bromophenyl)-2-nitroethyl]hexanoic acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o518
_journal_paper_doi               10.1107/S1600536814006941
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H18 Br N O4'
_chemical_formula_moiety         'C14 H18 Br N O4'
_chemical_formula_sum            'C14 H18 Br N O4'
_chemical_formula_weight         344.20
_chemical_name_systematic
;
2-[1-(4-Bromophenyl)-2-nitroethyl]hexanoic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.882(3)
_cell_angle_beta                 93.156(3)
_cell_angle_gamma                101.555(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2825(11)
_cell_length_b                   8.7850(13)
_cell_length_c                   13.026(2)
_cell_measurement_reflns_used    1805
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.50
_cell_volume                     770.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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  0.0264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.683
_diffrn_reflns_theta_min         1.656
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                3078
_reflns_number_total             4717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2666sup1.cif
_cod_data_source_block           I
_cod_database_code               2239297
_cod_database_fobs_code          2239297
_shelx_estimated_absorpt_t_min   0.554
_shelx_estimated_absorpt_t_max   0.689
_shelx_hkl_checksum              73921
_shelx_res_checksum              94290
_shelxl_version_number           .2013