First practical synthesis of formamidine ureas and derivatives.
Ripka, Amy S.; Díaz, David D; Sharpless, K. Barry; Finn, M. G.; Organic letters 5 (2003) 1531–1533; doi:10.1021/ol034287r

data_1507291
_publ_section_title
;
 First practical synthesis of formamidine ureas and derivatives.
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_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              1531
_journal_page_last               1533
_journal_paper_doi               10.1021/ol034287r
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C22 H32 Cl2 N6 O2'
_chemical_formula_sum            'C11 H16 Cl N3 O'
_chemical_formula_weight         241.72
_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'
_audit_creation_date             'Mon Dec 17 15:50:32 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                106.79(4)
_cell_angle_beta                 94.99(5)
_cell_angle_gamma                84.92(4)
_cell_formula_units_Z            4
_cell_length_a                   10.496(6)
_cell_length_b                   13.985(6)
_cell_length_c                   9.237(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      25.0
_cell_volume                     1290.3(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.02073
_diffrn_orient_matrix_UB_12      -0.06674
_diffrn_orient_matrix_UB_13      -0.07009
_diffrn_orient_matrix_UB_21      -0.00612
_diffrn_orient_matrix_UB_22      0.02868
_diffrn_orient_matrix_UB_23      -0.08797
_diffrn_orient_matrix_UB_31      0.09338
_diffrn_orient_matrix_UB_32      -0.01804
_diffrn_orient_matrix_UB_33      -0.01383
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.89
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3829
_diffrn_reflns_reduction_process 'texsan PROCESS'
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_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
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_exptl_absorpt_coefficient_mu    0.281
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details none
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_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0620
_reflns_number_observed          2297
_reflns_number_total             3597
_reflns_observed_criterion       3.00
_cod_data_source_file            ol034287rsi20030218_083912.cif
_cod_data_source_block           C11H16ClN3O
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1290(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C11 H16 Cl N3 O '
_cod_database_code               1507291