3-(Methylaminomethylene)pentane-2,4-dione
Gróf, Martin,; Milata, Viktor; Kožíšek, Jozef; Tokarčík, Miroslav; Acta Crystallographica Section E 62 (2006) o4060–o4061; doi:10.1107/S1600536806032995

data_2210043
_publ_section_title
;
 3-(Methylaminomethylene)pentane-2,4-dione
;
_journal_coeditor_code           AC2035
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4060
_journal_page_last               o4061
_journal_paper_doi               10.1107/S1600536806032995
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H11 N O2'
_chemical_formula_moiety         'C7 H11 N O2'
_chemical_formula_sum            'C7 H11 N O2'
_chemical_formula_weight         141.17
_chemical_name_systematic
;
3-(Methylaminomethylene)pentane-2,4-dione
;
_space_group_IT_number           14
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.453(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9640(3)
_cell_length_b                   20.3808(9)
_cell_length_c                   9.4566(6)
_cell_measurement_reflns_used    12720
_cell_measurement_temperature    100
_cell_measurement_theta_max      37.44
_cell_measurement_theta_min      3.71
_cell_volume                     748.78(8)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction GEMINI R'
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15570
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1094P)^2^+0.1705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                1206
_reflns_number_total             1359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac2035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      P_21/c
_cod_database_code               2210043
_cod_database_fobs_code          2210043