Structural features evolution – from fluids to solid phase – and crystal morphology study of LASSBio 1601: a cyclohexyl-N-acylhydrazone derivative
Costa, Fanny Nascimento; da Silva, Tiago Fernandes; Miguez, Eduardo; Barroso, Regina Cely; Braz, Delson; Barreiro, Eliezer J.; Lima, Lídia Moreira; Punzo, Francesco; Ferreira, Fabio Furlan; RSC Adv.  (2015) –; doi:10.1039/C5RA02696B

data_7220169
_publ_section_title
;
 Structural features evolution -- from fluids to solid phase -- and
 crystal morphology study of LASSBio 1601: a cyclohexyl-N-acylhydrazone
 derivative
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02696B
_journal_year                    2015
_chemical_formula_moiety         'C14 H18 N2 O'
_chemical_formula_sum            'C14 H18 N2 O'
_chemical_formula_weight         230.31
_chemical_name_common            LASSBio-1601
_chemical_name_mineral           NAH1601
_chemical_name_systematic        (E)-N'-benzylidenecyclohexanecarbohydrazide
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'TOPAS ACADEMIC 5 + PLATON'
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                52.351(5)
_cell_angle_beta                 99.385(5)
_cell_angle_gamma                99.707(3)
_cell_formula_units_Z            2
_cell_length_a                   4.7774(3)
_cell_length_b                   10.8468(6)
_cell_length_c                   15.7986(11)
_cell_measurement_temperature    298(2)
_cell_volume                     637.02(8)
_computing_cell_refinement       'Topas Academic v.5'
_computing_data_collection       WinXPOW
_computing_data_reduction        'Topas Academic v.5'
_computing_molecular_graphics    'Mercury 3.3.1'
_computing_publication_material  'Mercury 3.3.1'
_computing_structure_refinement  'TOPAS ACADEMIC 5'
_computing_structure_solution    'DASH v3.3.2'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Huber 4+2 circles'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.2010
_exptl_crystal_F_000             248
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_number_of_points        3990
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        80.395
_pd_proc_2theta_range_min        4.615
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.01489
_pd_proc_ls_prof_wR_expected     0.02408
_pd_proc_ls_prof_wR_factor       0.02005
_pd_proc_number_of_points        3990
_pd_spec_mounting                'acetate-cellulose foils'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.832
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.00666
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        12.47181
_reflns_d_resolution_low         1.48848
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_total             410
_publcif_datablock.id            {f4648ea8-3c9e-4c02-be9f-3a23ac18e148}
_cod_data_source_file            c5ra02696b2.cif
_cod_data_source_block           LASSBio_1601
_cod_original_cell_volume        637.03(8)
_cod_database_code               7220169