Fluorescent 2-(Pyridin-2-yl)vinyl Pyridine Dyes and Their Thermocontrolled Release.
Witkowska, Agnieszka; Brzezinska, Jolanta; Pedzinski, Tomasz; Chmielewski, Marcin K.; The Journal of organic chemistry 84 (2019) 13447–13456; doi:10.1021/acs.joc.9b01620

data_4033612
_publ_contact_author
;
Marcin Chemielewski   
Institute of Bioorganic Chemistry 
Polish Academy of Sciences
Nowskowskiego 12/14              
61-704 Pozna\'n   
Poland             
;
_publ_section_title
;
 Fluorescent 2-(Pyridin-2-yl)vinyl Pyridine Dyes and Their
 Thermocontrolled Release.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13447
_journal_page_last               13456
_journal_paper_doi               10.1021/acs.joc.9b01620
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C15 H17 N3 O'
_chemical_formula_weight         255.32
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018
_cell_angle_alpha                90.00
_cell_angle_beta                 99.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.880(3)
_cell_length_b                   16.510(3)
_cell_length_c                   6.3950(13)
_cell_measurement_reflns_used    2797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.97
_cell_measurement_theta_min      2.02
_cell_volume                     1340.7(5)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'EMBL P13 line, PETRA ring, DESY, Hamburg, Germany'
_diffrn_measurement_method       phi-scan
_diffrn_radiation_monochromator  'sagittally-focused Si(111)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.89429
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2690
_diffrn_reflns_theta_full        33.97
_diffrn_reflns_theta_max         33.97
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.7831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                2567
_reflns_number_total             2690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9b01620_si_002.cif
_cod_data_source_block           aga
_cod_depositor_comments          'Adding full bibliography for 4033612.cif.'
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               4033612