Diastereospecific Photocyclization of a Isopropylbenzophenone Derivative in Crystals and the Morphological Changes
Hideko Koshima; Michitaro Fukano; Hidehiro Uekusa; Journal of Organic Chemistry 72 (2007) 6786–6791; doi:10.1021/jo071005i

data_4024139
_publ_section_title
;
 Diastereospecific Photocyclization of a Isopropylbenzophenone
 Derivative in Crystals and the Morphological Changes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6786
_journal_page_last               6791
_journal_paper_doi               10.1021/jo071005i
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C31 H37 N O2'
_chemical_formula_weight         455.64
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Thu Dec 22 11:06:44 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.341(2)
_cell_length_b                   9.6458(7)
_cell_length_c                   13.273(1)
_cell_measurement_reflns_used    11853
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      65.1
_cell_measurement_theta_min      5.0
_cell_volume                     2732.2(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SYSTEM90
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9868
_diffrn_measured_fraction_theta_max 0.9868
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Cu K'a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27093
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         67.70
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984.00
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  24323 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4810
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/['s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                2845
_reflns_number_total             27093
_reflns_threshold_expression     F^2^>2.0's(F^2^)
_cod_data_source_file            jo071005i-File001_1.cif
_cod_data_source_block           fukano03-S-1
_cod_original_formula_sum        'C31 H37 N O2 '
_cod_database_code               4024139