(1<i>R</i>,2<i>S</i>)-Benzyl <i>N</i>-[3-(diisopropylaminocarbonyl)-2-phenylprop-3-enyl]carbamate
Qu, Hong-Chang; Carducci, Michael D.; Nichol, Gary S.; Hruby, Victor J.; Acta Crystallographica Section E 62 (2006) o3921–o3922; doi:10.1107/S1600536806032041

data_2210119
_publ_section_title
;
 (1<i>R</i>,2<i>S</i>)-Benzyl
 <i>N</i>-[3-(diisopropylaminocarbonyl)-2-phenylprop-3-enyl]carbamate
;
_journal_coeditor_code           BT2166
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3921
_journal_page_last               o3922
_journal_paper_doi               10.1107/S1600536806032041
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C25 H32 N2 O3'
_chemical_formula_moiety         'C25 H32 N2 O3'
_chemical_formula_sum            'C25 H32 N2 O3'
_chemical_formula_weight         408.53
_chemical_name_systematic
;
(1R,2S)-Benzyl N-[3-(diisopropylaminocarbonyl)-2-phenylprop-3-enyl]carbamate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.085(7)
_cell_angle_beta                 108.206(7)
_cell_angle_gamma                93.159(7)
_cell_formula_units_Z            2
_cell_length_a                   10.3807(12)
_cell_length_b                   11.2172(14)
_cell_length_c                   11.7700(14)
_cell_measurement_reflns_used    8655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.11
_cell_volume                     1183.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEXII (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and MERCURY (Version 1.4; Macrae <i>et al.</i>,
 2006)
;
_computing_publication_material
;
SHELXTL, publCIF (Westrip, 2006) and local programs
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32705
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.8906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0645P)^2^+0.2666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                3298
_reflns_number_total             4406
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        1183.0(2)
_cod_database_code               2210119
_cod_database_fobs_code          2210119