1,3-Bis(diarylmethylidene)-2-methylidenecyclohexanes in cycloaddition and cyclodimerization reactions. The role of stereoelectronic factors
Klimova, Elena I.; García, Marcos Martínez; Klimova, Tatiana; Ortega, S. Hernandez; Bakinovsky, Leon V.; Organic & Biomolecular Chemistry 1 (2003) 1210–; doi:10.1039/b210890a

data_7151377
_publ_section_title
;
 1,3-Bis(diarylmethylidene)-2-methylidenecyclohexanes in cycloaddition
 and cyclodimerization reactions. The role of stereoelectronic factors
;
_journal_issue                   7
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1210
_journal_paper_doi               10.1039/b210890a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C23 H26 O4'
_chemical_formula_weight         366.44
_chemical_name_common
;2-hydroxy-6-(4-methoxybencyliden)-2-(1-(4-
methoxyphenyl)ethyl)cyclohexanone
;
_chemical_name_systematic
; 
2-hydroxy-6-(4-methoxybencyliden)-2-[1-(4-methoxyphenyl)ethyl]cyclohexanone 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.69
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.915(2)
_cell_length_b                   5.6940(10)
_cell_length_c                   27.080(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      7.21
_cell_volume                     1968.5(5)
_computing_cell_refinement       'XSCANS v2.1b (SIEMENS Software 1993)'
_computing_data_collection       'XSCANS v2.1b (SIEMENS Software 1993)'
_computing_data_reduction        'XSCANS v2.1b (SIEMENS software 1993)'
_computing_molecular_graphics    'XP (SHELXTL PC: SIEMENS, 1990)'
_computing_publication_material  'SHELXTL PC: (SIEMENS,1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4/PC'
_diffrn_measurement_method       'q/2\q 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3740
_diffrn_reflns_theta_full        56.70
_diffrn_reflns_theta_max         56.70
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        >2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Prism laminar'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0041(4)
_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   1.041
_refine_ls_hydrogen_treatment    'No Refined except H2 on O2'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0423
_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^+0.3373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                2154
_reflns_number_total             2626
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b210890a.txt
_cod_data_source_block           B210890A
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NO' 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_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7151377
_solved_by                       'Simon Hernandez-Ortega'