(1<i>S</i>,2<i>S</i>,3<i>S</i>)-<i>N</i>-(2-(4-Chlorophenyl)-1-{<i>N</i>-[2-methyl-1-(<i>N</i>-methylcarbamoyl)propyl]carbamoyl}-3-phenylcyclopropyl)benzamide
Wan-Yun Huang; Gui-Fa Su; Cheng-Xue Pan; Zi-Lu Chen; Yong Zhang; Acta Crystallographica Section E 63 (2007) o3743–o3743; doi:10.1107/S1600536807038391

data_2215310
_publ_section_title
(1<i>S</i>,2<i>S</i>,3<i>S</i>)-<i>N</i>-(2-(4-Chlorophenyl)-1-{<i>N</i>-[2-methyl-1-(<i>N</i>-methylcarbamoyl)propyl]carbamoyl}-3-phenylcyclopropyl)benzamide
_journal_coeditor_code           ZL2036
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3743
_journal_page_last               o3743
_journal_paper_doi               10.1107/S1600536807038391
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C29 H30 Cl N3 O3'
_chemical_formula_moiety         'C29 H30 Cl N3 O3'
_chemical_formula_sum            'C29 H30 Cl N3 O3'
_chemical_formula_weight         504.01
_chemical_name_systematic
;
(1S,2S,3S)-N-(2-(4-Chlorophenyl)-1-{N-[2-methyl-1-(N-
methylcarbamoyl)propyl]carbamoyl}-3-phenylcyclopropyl)benzamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.754(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8821(19)
_cell_length_b                   9.5688(16)
_cell_length_c                   12.952(2)
_cell_measurement_reflns_used    5213
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     1341.9(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13162
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.190
_refine_ls_abs_structure_details 'Flack (1983), with 2067 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0394P)^2^+0.1618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                4334
_reflns_number_total             4678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2215310
_cod_database_fobs_code          2215310