Mechanistic Flexibility of Solvent-Assisted Solid-to-Solid Polymorphic Transition Causing Preferential Enrichment: Significant Contribution of π/π and CH/π Interactions as Well as Hydrogen Bonds
Horiguchi, Masahiro; Okuhara, Shinichiro; Shimano, Eiji; Fujimoto, Daisuke; Takahashi, Hiroki; Tsue, Hirohito; Tamura, Rui; Crystal Growth & Design 7 (2007) 1643–; doi:10.1021/cg070083w

data_4511354
_publ_section_title
;
 Mechanistic Flexibility of Solvent-Assisted Solid-to-Solid Polymorphic
 Transition Causing Preferential Enrichment:&#x00A0; Significant
 Contribution of \p/\p and CH/\p Interactions as Well as Hydrogen Bonds
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1643
_journal_paper_doi               10.1021/cg070083w
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C27 H33 Br N2 O7 S '
_chemical_formula_sum            'C27 H33 Br N2 O7 S'
_chemical_formula_weight         608.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.665(5)
_cell_angle_beta                 100.549(6)
_cell_angle_gamma                82.736(7)
_cell_formula_units_Z            2
_cell_length_a                   6.2494(4)
_cell_length_b                   15.578(2)
_cell_length_c                   15.620(2)
_cell_measurement_temperature    296.1
_cell_volume                     1395.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Rigaku AFC7'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5914
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             630.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     375
_refine_ls_number_reflns         2311
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.0425
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0400Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                2311
_reflns_number_total             5619
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg070083wsi20070124_104941.cif
_cod_data_source_block           '_NBMe3-OPh'
_cod_original_formula_sum        'C27 H33 Br N2 O7 S '
_cod_database_code               4511354