Crystal Structures of Two Important Pharmaceuticals Solved by 3D Precession Electron Diffraction Tomography
Das, Partha P.; Mugnaioli, Enrico; Nicolopoulos, Stavros; Tossi, Camilla; Gemmi, Mauro; Galanis, Athanasios; Borodi, Gheorghe; Pop, Mihaela M.; Organic Process Research & Development 22 (2018) 1365–; doi:10.1021/acs.oprd.8b00149

data_1552849
_publ_section_title
;
 Crystal Structures of Two Important Pharmaceuticals Solved by 3D
 Precession Electron Diffraction Tomography
;
_journal_issue                   10
_journal_name_full               'Organic Process Research &amp; Development'
_journal_page_first              1365
_journal_paper_doi               10.1021/acs.oprd.8b00149
_journal_volume                  22
_journal_year                    2018
_chemical_formula_moiety         'C16 H21 N O2'
_chemical_formula_sum            'C16 H21 N O2'
_chemical_formula_weight         259.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'sir2014 15.10'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.99000
_cell_length_b                   11.92000
_cell_length_c                   22.95000
_cell_measurement_temperature    293
_cell_volume                     1365.084
_computing_molecular_graphics    'SIR2014 (Burla et al., 2015)'
_computing_publication_material  'SIR2014 (Burla et al., 2015)'
_computing_structure_refinement  'SIR2014 (Burla et al., 2015)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'ASI MEDIPIX'
_diffrn_measurement_device       'electron microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.3709
_diffrn_reflns_av_unetI/netI     0.1476
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6850
_diffrn_reflns_theta_full        0.81
_diffrn_reflns_theta_max         4.26
_diffrn_reflns_theta_min         0.08
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       nanocrystal
_exptl_crystal_F_000             560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   ???
_refine_ls_goodness_of_fit_gt    ???
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ???
_refine_ls_number_parameters     ???
_refine_ls_number_reflns         ???
_refine_ls_number_restraints     ???
_refine_ls_R_factor_all          ???
_refine_ls_R_factor_gt           ???
_refine_ls_shift/su_max          ???
_refine_ls_shift/su_mean         ???
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     xxx
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          ???
_refine_ls_wR_factor_ref         ???
_reflns_number_gt                799
_reflns_number_total             2894
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            op8b00149_si_004.cif
_cod_data_source_block
;
;
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1552849