<i>sp</i>-(<i>R</i>)-9-(<i>o</i>-<i>tert</i>-Butylphenyl)-9-hydroxy-<i>N</i>-[(<i>S</i>)-α-methylbenzyl]fluorene-2-carboxamide–Acetone: a Novel 1:1 Cavitate
Hou, Yuqing; Meyers, Cal Y.; Robinson, Paul D.; Acta Crystallographica Section C 54 (1998) 1013–1016; doi:10.1107/S0108270198001280

data_2007425
_publ_section_title
;<i>sp</i>-(<i>R</i>)-9-(<i>o</i>-<i>tert</i>-Butylphenyl)-9-hydroxy-<i>N</i>-[(<i>S</i>)-\a-methylbenzyl]fluorene-2-carboxamide--Acetone:
 a Novel 1:1 Cavitate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1013
_journal_page_last               1016
_journal_paper_doi               10.1107/S0108270198001280
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C32 H31 N1 O2 , C3 H6 O'
_chemical_formula_sum            'C35 H37 N O3'
_chemical_formula_weight         519.68
_chemical_name_systematic
;
sp-(R)-9-(o-t-Butylphenyl)-9-fluorenol-2-N-
[(S)-\a-methylbenzyl]carboamide^.^Acetone
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.502(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.570(2)
_cell_length_b                   12.4127(15)
_cell_length_c                   14.549(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.12
_cell_measurement_theta_min      9.35
_cell_volume                     1483.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation,1996)
;
_computing_data_reduction
;
TEXSAN PROCESS  (Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material
;
TEXSAN, SHELXL93 and PLATON (Spek, 1990)
;
_computing_structure_refinement  'TEXSAN LS and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       '\w (rate 3\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3811
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details
;
ascertained from the known configuration
of the (S)-(-)-\a-methylbenzylamine  starting material
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0537P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1256
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                1706
_reflns_number_total             3580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1426.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1484.0(4)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C35 H37 N1 O3'
_cod_database_code               2007425