Self-association based on orthogonal C=O...C=O interactions in the solid and liquid state.
Fäh, Christoph; Hardegger, Leo A; Ebert, Marc-Olivier; Schweizer, W Bernd; Diederich, François; Chemical communications (Cambridge, England) 46 (2009) 67–69; doi:10.1039/b912721f

data_7105112
_publ_section_title
;
 Self-association based on orthogonal C=O...C=O interactions in the
 solid and liquid state.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              67
_journal_page_last               69
_journal_paper_doi               10.1039/b912721f
_journal_volume                  46
_journal_year                    2009
_chemical_compound_source        'Diederich laboratory'
_chemical_formula_moiety         'C29 H31 F2 N O2 '
_chemical_formula_sum            'C29 H31 F2 N O2'
_chemical_formula_weight         463.568
_chemical_name_common
;
(R)-N-((3,3-difluoro-4-oxocyclopentyl)methyl)-2-(naphthalen-2-
yl)-N-(4-pentylphenyl)acetamide
;
_chemical_name_systematic
;
(R)-N-((3,3-difluoro-4-oxocyclopentyl)methyl)-2-(naphthalen-2-yl)-N-
(4-pentylphenyl)acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 99.276(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1172(2)
_cell_length_b                   26.1410(10)
_cell_length_c                   15.5575(6)
_cell_measurement_reflns_used    20682
_cell_measurement_temperature    223
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      2.425
_cell_volume                     2455.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.08112
_diffrn_orient_matrix_UB_12      0.14202
_diffrn_orient_matrix_UB_13      0.02619
_diffrn_orient_matrix_UB_21      -0.00153
_diffrn_orient_matrix_UB_22      0.00609
_diffrn_orient_matrix_UB_23      -0.03774
_diffrn_orient_matrix_UB_31      -0.06112
_diffrn_orient_matrix_UB_32      -0.02246
_diffrn_orient_matrix_UB_33      -0.00114
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6501
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984.0
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.762
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.782
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.247
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.2907
_reflns_number_gt                2312
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912721f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C29 H31 F2 N O2 '
_cod_database_code               7105112