Bicyclization involving pseudo-intramolecular imination with diamines
Nagatoshi Nishiwaki; Shotaro Hirao; Jun Sawayama; Kazuhiko Saigo; Kazuya Kobiro; Chem.Commun. 47 (2011) 4938–; doi:10.1039/c1cc10705d

data_7106304
_publ_section_title
;
 Bicyclization involving pseudo-intramolecular imination with diamines
;
_journal_name_full               Chem.Commun.
_journal_page_first              4938
_journal_paper_doi               10.1039/c1cc10705d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C19 H19 N3 O3 '
_chemical_formula_sum            'C19 H19 N3 O3'
_chemical_formula_weight         337.37
_chemical_melting_point          228.5(15)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.68(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.510(5)
_cell_length_b                   13.619(7)
_cell_length_c                   11.172(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      15.5
_cell_volume                     1627.4(13)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       w-2q
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4484
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             512.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     302
_refine_ls_number_reflns         2697
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.4765
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                2695
_reflns_number_total             3727
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            c1cc10705d.txt
_cod_data_source_block           '_Cytidine_(Rigaku_Master_f'
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '227-230' was changed to '228.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1627.5(12)
_cod_original_formula_sum        'C19 H19 N3 O3 '
_cod_database_code               7106304