Methyl 3-[4-(4-nitrobenzyloxy)phenyl]propanoate
Servinis, Linden; Fox, Bronwyn L.; Healy, Peter C.; Henderson, Luke C.; Acta Crystallographica Section E 68 (2012) o1997–o1998; doi:10.1107/S1600536812024701

data_2235645
_publ_section_title
;
 Methyl 3-[4-(4-nitrobenzyloxy)phenyl]propanoate
;
_journal_coeditor_code           TK5106
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1997
_journal_page_last               o1998
_journal_paper_doi               10.1107/S1600536812024701
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H17 N O5'
_chemical_formula_moiety         'C17 H17 N O5'
_chemical_formula_sum            'C17 H17 N O5'
_chemical_formula_weight         315.32
_chemical_name_systematic
;
Methyl 3-[4-(4-nitrobenzyloxy)phenyl]propanoate
;
_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
_cell_angle_alpha                100.085(4)
_cell_angle_beta                 102.451(4)
_cell_angle_gamma                110.329(4)
_cell_formula_units_Z            4
_cell_length_a                   10.7434(5)
_cell_length_b                   10.9408(5)
_cell_length_c                   14.7225(6)
_cell_measurement_reflns_used    3807
_cell_measurement_temperature    223
_cell_measurement_theta_max      32.3160
_cell_measurement_theta_min      3.2946
_cell_volume                     1524.34(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement
;
TEXSAN (Molecular Structure Corporation, 2001) and SHELXL97 (Sheldrick,
2008)
;
_computing_structure_solution
;
TEXSAN (Molecular Structure Corporation, 2001) and SIR97 (Altomare <i>et
al.</i>,
1999)
;
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10836
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0530P)^2^+0.4295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4439
_reflns_number_total             5352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5106.cif
_cod_data_source_block           I
_cod_database_code               2235645
_cod_database_fobs_code          2235645