Highly Activated Vinyl Hydrogen in a Significantly Twisted Styrene
Hajime Mori; Takafumi Matsuo; Yasunori Yoshioka; Shigeo Katsumura; Journal of Organic Chemistry 71 (2006) 9004–9012; doi:10.1021/jo061092z

data_4022093
_publ_section_title
;
 Highly Activated Vinyl Hydrogen in a Significantly Twisted Styrene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9004
_journal_page_last               9012
_journal_paper_doi               10.1021/jo061092z
_journal_volume                  71
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_sum            'C22 H32 Cr O4 Si'
_chemical_formula_weight         440.58
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_atom_type_scat_source
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 90.000000(0)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            8
_cell_length_a                   18.168(4)
_cell_length_b                   27.585(7)
_cell_length_c                   9.004(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      28.3
_cell_volume                     4512.600098(2)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        maXus
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.00054
_diffrn_orient_matrix_UB_12      0.03594
_diffrn_orient_matrix_UB_13      0.01461
_diffrn_orient_matrix_UB_21      -0.05154
_diffrn_orient_matrix_UB_22      -0.00133
_diffrn_orient_matrix_UB_23      0.03876
_diffrn_orient_matrix_UB_31      0.01932
_diffrn_orient_matrix_UB_32      -0.00460
_diffrn_orient_matrix_UB_33      0.10305
_diffrn_radiation_type           'Cu Ka'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3927
_diffrn_reflns_theta_max         49.65
_exptl_absorpt_coefficient_mu    48.727
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      1.297
_exptl_crystal_description       Prizm
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.08
_refine_diff_density_min         -0.90
_refine_ls_extinction_coef       6.414
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   6.063
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2454
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.0501
_refine_ls_shift/esd_mean        0.0041
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2454
_reflns_number_total             3345
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            jo061092zsi20060526_093205.cif
_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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P n c a       '
_cod_original_formula_sum        'C22 H32 Cr1 O4 Si1  '
_cod_database_code               4022093