4-Nitrophenyl 4-hydroxy-3-methylbenzoate
Sreenivasa, S.; Devarajegowda, H. C.; Srinivasa, H. T.; Kumar, Vijith; Palakshamurthy, B. S.; Acta Crystallographica Section E 68 (2012) o3490–; doi:10.1107/S1600536812048271

data_2236901
_publ_section_title
;
 4-Nitrophenyl 4-hydroxy-3-methylbenzoate
;
_journal_coeditor_code           HB6999
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3490
_journal_paper_doi               10.1107/S1600536812048271
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H11 N O5'
_chemical_formula_moiety         'C14 H11 N O5'
_chemical_formula_sum            'C14 H11 N O5'
_chemical_formula_weight         273.24
_chemical_melting_point          453
_chemical_name_systematic
;
4-Nitrophenyl 4-hydroxy-3-methylbenzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.819(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   42.313(6)
_cell_length_b                   8.0047(11)
_cell_length_c                   16.1078(18)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.00
_cell_volume                     5249.1(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w and \f 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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28460
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9749
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+2.2456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                3349
_reflns_number_total             4602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6999.cif
_cod_data_source_block           I
_cod_original_cell_volume        5249.2(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236901
_cod_database_fobs_code          2236901