(2<i>R</i>,6<i>S</i>)-<i>tert</i>-Butyl 2-(benzhydrylcarbamoyl)-6-methylmorpholine-4-carboxylate
Wang, Haiyang; Xia, Guangxin; Liu, Xuejun; Shen, Jingkang; Acta Crystallographica Section E 67 (2011) o1437–; doi:10.1107/S1600536811017764

data_2230274
_publ_section_title
;
 (2<i>R</i>,6<i>S</i>)-<i>tert</i>-Butyl
 2-(benzhydrylcarbamoyl)-6-methylmorpholine-4-carboxylate
;
_journal_coeditor_code           CV5082
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1437
_journal_paper_doi               10.1107/S1600536811017764
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H30 N2 O4'
_chemical_formula_moiety         'C24 H30 N2 O4'
_chemical_formula_sum            'C24 H30 N2 O4'
_chemical_formula_weight         410.50
_chemical_name_common
;
(2<i>R</i>,6<i>S</i>)-<i>tert</i>-Butyl 2-(benzhydrylcarbamoyl)-6-
methylmorpholine-4-carboxylate
;
_chemical_name_systematic
;
(2<i>R</i>,6<i>S</i>)-<i>tert</i>-Butyl
2-[(diphenylmethyl)carbamoyl]-6-methylmorpholine-4-carboxylate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 94.192(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.248(4)
_cell_length_b                   5.8241(8)
_cell_length_c                   14.275(2)
_cell_measurement_reflns_used    2344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.936
_cell_measurement_theta_min      5.723
_cell_volume                     2259.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.1100
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5956
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2310
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1934
_reflns_number_total             2310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5082.cif
_cod_data_source_block           I
_cod_original_cell_volume        2259.3(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2230274
_cod_database_fobs_code          2230274