<i>N</i>-[(<i>R</i>)-(2-Chlorophenyl)(cyclopentyl)methyl]-<i>N</i>-[(<i>R</i>)-(2-hydroxy-5-methylphenyl)(phenyl)methyl]acetamide
Zhang, Guang-You; Chen, Di-Juan; Wang, Shu-Hong; Yang, Ting; Chang, Jian-Guo; Acta Crystallographica Section E 65 (2009) o2948–; doi:10.1107/S1600536809044808

data_2224088
_publ_section_title
<i>N</i>-[(<i>R</i>)-(2-Chlorophenyl)(cyclopentyl)methyl]-<i>N</i>-[(<i>R</i>)-(2-hydroxy-5-methylphenyl)(phenyl)methyl]acetamide
_journal_coeditor_code           XU2646
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2948
_journal_paper_doi               10.1107/S1600536809044808
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H30 Cl N O2'
_chemical_formula_moiety         'C28 H30 Cl N O2'
_chemical_formula_sum            'C28 H30 Cl N O2'
_chemical_formula_weight         447.98
_chemical_name_systematic
;
<i>N</i>-[(<i>R</i>)-(2-chlorophenyl)(cyclopentyl)methyl]-
<i>N</i>-[(<i>R</i>)-(2-hydroxy-5-methylphenyl)(phenyl)methyl]acetamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8038(8)
_cell_length_b                   11.3417(10)
_cell_length_c                   25.485(2)
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      2.45
_cell_volume                     2544.7(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13334
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.365
_refine_ls_abs_structure_details 'Flack (1983), 1871 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(16)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0603
_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^)+(0.1097P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                2845
_reflns_number_total             4452
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2646.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224088
_cod_database_fobs_code          2224088