Enols of Substituted Cyanomalonamides
Ahmad Basheer; Hiroshi Yamataka; Salai Cheettu Ammal; Zvi Rappoport; Journal of Organic Chemistry 72 (2007) 5297–5312; doi:10.1021/jo070877h

data_4024027
_publ_section_title
;
 Enols of Substituted Cyanomalonamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5297
_journal_page_last               5312
_journal_paper_doi               10.1021/jo070877h
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C9 H15 N3 O2'
_chemical_formula_weight         197.24
_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'
_audit_creation_date             'Thu Jan  9 18:16:29 2003'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 118.31(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.093(6)
_cell_length_b                   12.396(5)
_cell_length_c                   9.720(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      20.0
_cell_volume                     1070.6(10)
_computing_cell_refinement       'CAD4 Diffractometer Control'
_computing_data_collection       'CAD4 Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.00220
_diffrn_orient_matrix_UB_12      0.08000
_diffrn_orient_matrix_UB_13      0.01199
_diffrn_orient_matrix_UB_21      0.10807
_diffrn_orient_matrix_UB_22      -0.00132
_diffrn_orient_matrix_UB_23      0.08173
_diffrn_orient_matrix_UB_31      0.03117
_diffrn_orient_matrix_UB_32      0.01028
_diffrn_orient_matrix_UB_33      -0.08263
_diffrn_radiation_detector       scintillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuKalpha
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1664
_diffrn_reflns_theta_max         59.94
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -1.52
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.728
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       unknown
_exptl_crystal_F_000             424.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       55.28653
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.190
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1319
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0890
_reflns_number_observed          1319
_reflns_number_total             1664
_reflns_observed_criterion       3.00
_cod_data_source_file            jo070877hsi20070426_015423.cif
_cod_data_source_block           ACHMED_6/11/02_50KV_26M
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024027