(1<i>S</i>)-<i>tert</i>-Butyl [3-chloro-1-(3,5-difluorophenyl)propyl]carbamate: structure and absolute configuration
Ertan, Anne; Acta Crystallographica Section E 62 (2006) o3059–o3061; doi:10.1107/S1600536806021349

data_2209383
_publ_section_title
;
 (1<i>S</i>)-<i>tert</i>-Butyl
 [3-chloro-1-(3,5-difluorophenyl)propyl]carbamate: structure and
 absolute configuration
;
_journal_coeditor_code           BH2019
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3059
_journal_page_last               o3061
_journal_paper_doi               10.1107/S1600536806021349
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H18 Cl F2 N O2'
_chemical_formula_moiety         'C14 H18 Cl F2 N O2'
_chemical_formula_sum            'C14 H18 Cl F2 N O2'
_chemical_formula_weight         305.74
_chemical_name_common
;
Compound 1; carbamate 5; AZ12342995
;
_chemical_name_systematic
;
tert-Butyl[(1S)-3-chloro-1-(3,5-difluorophenyl)propyl]carbamate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2216(2)
_cell_length_b                   14.3035(6)
_cell_length_c                   19.6163(8)
_cell_measurement_reflns_used    17273
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1465.09(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection
;
COLLECT and KappaCCD Server Software (Nonius, 1997--2000)
;
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2003)'
_computing_publication_material
;
PLATON and ACD/Labs
(Advanced Chemistry Development, 1994--2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17273
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.196
_refine_ls_abs_structure_details 'Flack (1983), with 1268 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0453P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                1724
_reflns_number_total             3178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2019.cif
_cod_data_source_block           I
_cod_database_code               2209383
_cod_database_fobs_code          2209383