<i>tert</i>-Butyl <i>N</i>-benzyl-<i>N</i>-[4-(4-fluorobenzoylmethyl)-2-pyridyl]carbamate
Koch, Pierre; Schollmeyer, Dieter; Laufer, Stefan; Acta Crystallographica Section E 64 (2008) o2221–; doi:10.1107/S160053680803448X

data_2219994
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-benzyl-<i>N</i>-[4-(4-fluorobenzoylmethyl)-2-pyridyl]carbamate
;
_journal_coeditor_code           SI2118
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2221
_journal_paper_doi               10.1107/S160053680803448X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C25 H25 F N2 O3'
_chemical_formula_moiety         'C25 H25 F N2 O3'
_chemical_formula_sum            'C25 H25 F N2 O3'
_chemical_formula_weight         420.47
_chemical_name_systematic
;
<i>tert</i>-Butyl
<i>N</i>-benzyl-<i>N</i>-[4-(4-fluorobenzoylmethyl)-2-pyridyl]carbamate
;
_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                 102.142(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.054(7)
_cell_length_b                   7.9320(6)
_cell_length_c                   14.589(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      15
_cell_volume                     4305.1(12)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       \k-geometry
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4272
_diffrn_reflns_theta_full        70.13
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1932
_refine_ls_R_factor_gt           0.1104
_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^)+(0.1820P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2870
_refine_ls_wR_factor_ref         0.3386
_reflns_number_gt                2192
_reflns_number_total             4091
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2118.cif
_cod_data_source_block           I
_cod_original_cell_volume        4305.1(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219994
_cod_database_fobs_code          2219994