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_4024141
_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_moiety         'C31 H37 N O2 '
_chemical_formula_sum            'C31 H37 N O2'
_chemical_formula_weight         455.64
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.1250(8)
_cell_length_b                   11.1250(8)
_cell_length_c                   22.9386(19)
_cell_measurement_reflns_used    22314
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      3.9
_cell_volume                     2839.0(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Cu K'a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28913
_diffrn_reflns_theta_full        68.03
_diffrn_reflns_theta_max         68.03
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984.00
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2249 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4919
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.2940
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/['s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                3601
_reflns_number_total             4919
_reflns_threshold_expression     F^2^>2.0's(F^2^)
_cod_data_source_file            jo071005i-File001_3.cif
_cod_data_source_block           '_fukano10-2-S,S-2'
_cod_original_formula_sum        'C31 H37 N O2 '
_cod_database_code               4024141