A non-steroidal facial amphiphile.
Menger, Fredric M; Sorrells, Jennifer L; Journal of the American Chemical Society 128 (2006) 4960–4961; doi:10.1021/ja0608747

data_4101462
_publ_section_title
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 A non-steroidal facial amphiphile.
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_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4960
_journal_page_last               4961
_journal_paper_doi               10.1021/ja0608747
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C53 H48 O4'
_chemical_formula_sum            'C53 H48 O4'
_chemical_formula_weight         748.91
_chemical_name_systematic
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 ?
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.836(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.299(5)
_cell_length_b                   8.7863(10)
_cell_length_c                   35.011(4)
_cell_measurement_reflns_used    4854
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.13
_cell_measurement_theta_min      8.24
_cell_volume                     9370(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1637
_diffrn_reflns_av_sigmaI/netI    0.1834
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19353
_diffrn_reflns_theta_full        59.13
_diffrn_reflns_theta_max         59.13
_diffrn_reflns_theta_min         8.24
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_correction_T_min  0.8249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00103(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2323
_refine_ls_R_factor_gt           0.1234
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1804P)^2^+45.9122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3111
_refine_ls_wR_factor_ref         0.3813
_reflns_number_gt                2840
_reflns_number_total             6342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0608747si20060214_011422.cif
_cod_data_source_block           1
_cod_depositor_comments
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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 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4101462