{3-[2-Methoxy-5-(1-methyl-1-phenylethyl)phenyl]-2,5-diphenyl-1,2,3,4-tetrahydro-4-isoxazol-4-yl}(2-thienyl)methanone
Sridharan, V.; Pon Saravanakumar, S.; Muthusubramanian, S.; Anitha, K.; Sridhar, B.; Acta Crystallographica Section E 60 (2004) o2503–o2505; doi:10.1107/S1600536804030296

data_2204824
_publ_section_title
{3-[2-Methoxy-5-(1-methyl-1-phenylethyl)phenyl]-2,5-diphenyl-1,2,3,4-tetrahydro-4-isoxazol-4-yl}(2-thienyl)methanone
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2503
_journal_page_last               o2505
_journal_paper_doi               10.1107/S1600536804030296
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C36 H33 N1 O3 S1'
_chemical_formula_sum            'C36 H33 N O3 S'
_chemical_formula_weight         559.69
_chemical_melting_point          112-13\%
_chemical_name_common
;
 3-[2-Methoxy-5-(1-phenylethyl)phenyl]-2,5-diphenyl
 tetrahydro-4-isoxazolyl(2-thienyl)methanone
;
_chemical_name_systematic
;
 3-[2-Methoxy-5-(1-phenylethyl)phenyl]-2,5-diphenyl
 tetrahydro-4-isoxazolyl(2-thienyl)methanone
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.712(3)
_cell_length_b                   9.823(3)
_cell_length_c                   15.805(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.69
_cell_measurement_theta_min      9.7
_cell_volume                     3060.3(11)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, (1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius MACH3 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3141
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.9664
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      1.211
_exptl_crystal_density_method
;
flotation using a mixture of carbon tetrachloride and xylene
;
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details 'Flack (1983), 634 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0534P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                1545
_reflns_number_total             2786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6307.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2204824
_cod_database_fobs_code          2204824