A <i>de novo</i> Designed Possible 5-Lipoxygenase Inhibitor: α-Acetoxy-<i>N</i>-[1-(1-tricyclo[3.3.1.1^3,7^]dec-1-yl)ethyl]benzeneacetamide
Hamodrakas, S. J.; Perrakis, A.; Antoniadou-Vyzas, E.; Acta Crystallographica Section C 52 (1996) 677–679; doi:10.1107/S0108270195013084

data_2004573
_publ_section_title
;A <i>de novo</i> Designed Possible 5-Lipoxygenase Inhibitor:
 \a-Acetoxy-<i>N</i>-[1-(1-tricyclo[3.3.1.1^3,7^]dec-1-yl)ethyl]benzeneacetamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              677
_journal_page_last               679
_journal_paper_doi               10.1107/S0108270195013084
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H29 N O3'
_chemical_formula_weight         355.46
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 97.00(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   38.40(5)
_cell_length_b                   11.00(5)
_cell_length_c                   9.60(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      1.38
_cell_volume                     4025(3)
_computing_cell_refinement       'DENZO SCALEPACK (Otkinowski, 1993)'
_computing_data_collection       'MAR software'
_computing_data_reduction        'DENZO SCALEPACK'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'MAR image-plate area-detector'
_diffrn_measurement_method       Rotation
_diffrn_radiation_monochromator  'Silicon crystal (111) monochromator'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Monochromatic
_diffrn_radiation_wavelength     0.92000
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4307
_diffrn_reflns_theta_max         24.56
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        'Not applicable'
_diffrn_standards_interval_count 'Not applicable'
_diffrn_standards_interval_time  'Not applicable'
_diffrn_standards_number         'Not applicable'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'long thin needle'
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          2.00
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.938
_refine_ls_goodness_of_fit_obs   0.947
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.348
_refine_ls_restrained_S_obs      0.947
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0358P)^2^ + 6.2140P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2770
_refine_ls_wR_factor_obs         0.1050
_reflns_number_observed          1286
_reflns_number_total             1427
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as1211.cif
_cod_data_source_block           d176_30
_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        403E1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H29 N1 O3'
_cod_database_code               2004573
_cod_database_fobs_code          2004573