Engineering N-(2-pyridyl)aminoethyl alcohols as potential precursors of thermolabile protecting groups
Chmielewski, Marcin K.; Tykarska, Ewa; Markiewicz, Wojciech T.; Rypniewski, Wojciech; New Journal of Chemistry 36 (2012) 603–; doi:10.1039/c1nj20584f

data_7052833
_publ_section_title
;
 Engineering N-(2-pyridyl)aminoethyl alcohols as potential precursors of
 thermolabile protecting groups
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              603
_journal_paper_doi               10.1039/c1nj20584f
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C15 H18 N4 O3'
_chemical_formula_sum            'C15 H18 N4 O3'
_chemical_formula_weight         302.33
_chemical_name_systematic
;
bis{N-(2-pyridyl)aminoethyl}carbonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-02-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.334(7)
_cell_length_b                   5.7910(12)
_cell_length_c                   16.392(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2972.6(11)
_computing_molecular_graphics
;
ORTEP-3 for Windows - Version 2.00, Univ. of Glasgow 2008.
Mercury CSD 2.3 - new features for the visualization and investigation
of crystal structures, C. F. Macrae, I. J. Bruno, J. A. Chisholm,
P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor,
J. van de Streek and P. A. Wood, J. Appl. Cryst., 41, 466-470, 2008.
;
_computing_publication_material  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80800
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3622
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.097
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0701P)^2^+0.6528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                3471
_reflns_number_total             3622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20584f.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2972.7(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052833