Structure-Reactivity Correlations for Solid-State Enantioselective Photochemical Reactions Established Directly from Powder X-ray Diffraction
Eugene Y. Cheung; Kenneth D.M. Harris; Ting Kang; John R. Scheffer; James Trotter; Journal of the American Chemical Society 128 (2006) 15554–15555; doi:10.1021/ja063706n

data_4111157
_publ_contact_author_address
;
School of Chemistry
Cardiff University
Main Building, Park Place
Cardiff CF10 3AT, UK
;
_publ_contact_author_email       harriskdm@cardiff.ac.uk
_publ_contact_author_fax         44(0)2920874030
_publ_contact_author_name
;
Prof Kenneth DM Harris
;
_publ_contact_author_phone       44(0)2920870133
_publ_section_title
;
 Structure-Reactivity Correlations for Solid-State Enantioselective
 Photochemical Reactions Established Directly from Powder X-ray
 Diffraction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15554
_journal_page_last               15555
_journal_paper_doi               10.1021/ja063706n
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C28 H37 N O4'
_chemical_formula_weight         451.61
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.73624(34)
_cell_length_b                   13.9700(11)
_cell_length_c                   25.6874(13)
_cell_volume                     2417.3(3)
_computing_publication_material  'GSAS (Von Dreele,2000)'
_computing_structure_refinement  'GSAS (Von Dreele, 2000)'
_computing_structure_solution    'EAGER (Harris, 2002)'
_diffrn_ambient_temperature      298
_diffrn_detector                 Braun
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'Siemens X-ray tube'
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             976
_pd_meas_2theta_range_inc        0.01941
_pd_meas_2theta_range_max        70.03748
_pd_meas_2theta_range_min        3.5
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01941
_pd_proc_2theta_range_max        69.99374
_pd_proc_2theta_range_min        3.45626
_pd_proc_ls_prof_R_factor        0.0286
_pd_proc_ls_prof_wR_expected     0.0100
_pd_proc_ls_prof_wR_factor       0.0377
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   3.94
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_restraints     92
_refine_ls_R_Fsqd_factor         0.23624
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.345
_reflns_d_resolution_low         12.844
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_total             645
_cod_data_source_file            ja063706nsi20061031_030519.cif
_cod_data_source_block           1b
_cod_original_cell_volume        2417.32(17)
_cod_database_code               4111157