(1<i>R</i>,2<i>S</i>,4<i>S</i>,11<i>S</i>)-4-Isopropyl-1-methyl-2-(α-<i>N</i>-morpholino-3-methoxybenzyl)cyclohexan-3-one
Ertan, Mevlût; Yeşi̇lada, Akgül; Tozkoparan, Birsen; Tarimci, Çeli̇k; Krebs, Bernt; Läge, Mechtild; Acta Crystallographica Section C 53 (1997) 1466–1468; doi:10.1107/S0108270197005064

data_2006618
_publ_contact_author
;
\,Celik TARIMCI
Dept. of Engineering Pyhsics,
Faculty of Sciences University of Ankara,
06100 Besevler - Ankara, Turkey
;
_publ_section_title
(1<i>R</i>,2<i>S</i>,4<i>S</i>,11<i>S</i>)-4-Isopropyl-1-methyl-2-(\a-<i>N</i>-morpholino-3-methoxybenzyl)cyclohexan-3-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1466
_journal_page_last               1468
_journal_paper_doi               10.1107/S0108270197005064
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C22 H33 N O3'
_chemical_formula_weight         359.49
_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'
_audit_creation_method           SHELX
_cell_angle_alpha                90.00
_cell_angle_beta                 108.46(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4930(10)
_cell_length_b                   11.253(2)
_cell_length_c                   11.368(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      4.6
_cell_volume                     1030.6(3)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens-P3 four circle'
_diffrn_measurement_method       \w-2\q
_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  0.015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2507
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.943
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_obs          .0305
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+0.0446P^2^], P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0704
_refine_ls_wR_factor_obs         .0686
_reflns_number_observed          2354
_reflns_number_total             2355
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            sk1038.cif
_cod_data_source_block           Ankon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
1/[\s^2^(F~o~^2^)+0.0446P^2^], P = (F~o~^2^+2F~c~^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(F~o~^2^)+0.0446P^2^], P
= (F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006618