Dimethyl 2-(methylaminomethylene)malonate
Gróf, Martin; Kožíšek, Jozef; Milata, Viktor; Gatial, Anton; Acta Crystallographica Section E 64 (2008) o1133–o1134; doi:10.1107/S1600536808014773

data_2218532
_publ_section_title
;
 Dimethyl 2-(methylaminomethylene)malonate
;
_journal_coeditor_code           SI2088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1133
_journal_page_last               o1134
_journal_paper_doi               10.1107/S1600536808014773
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H11 N O4'
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17
_chemical_name_systematic
;
Dimethyl 2-(methylaminomethylene)malonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.70(3)
_cell_angle_beta                 93.71(3)
_cell_angle_gamma                94.02(3)
_cell_formula_units_Z            8
_cell_length_a                   11.165(2)
_cell_length_b                   12.073(2)
_cell_length_c                   13.211(3)
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      3.30
_cell_volume                     1618.1(7)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_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
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_diffrn_reflns_av_sigmaI/netI    0.1490
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9295
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.131
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9295
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1527P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
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_reflns_number_gt                3920
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2088.cif
_cod_data_source_block           I
_cod_original_cell_volume        1618.1(6)
_cod_database_code               2218532
_cod_database_fobs_code          2218532