Dimethyl 2-{[2-(methoxycarbonyl)-1-(methoxycarbonylmethyl)pyrrol-4-yl]methylene}propanedioate
Lokaj, Jan; Kettmann, Viktor; Milata, Viktor; Hodul, Pavol; Kottaš, Peter; Petrov, Ognyan; Acta Crystallographica Section C 57 (2001) 973–974; doi:10.1107/S0108270101008204

data_2012145
_publ_section_title
;Dimethyl
 2-{[2-(methoxycarbonyl)-1-(methoxycarbonylmethyl)pyrrol-4-yl]methylene}propanedioate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              973
_journal_page_last               974
_journal_paper_doi               10.1107/S0108270101008204
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C15 H17 N O8 '
_chemical_formula_sum            'C15 H17 N O8'
_chemical_formula_weight         339.30
_chemical_melting_point          411
_chemical_name_systematic
;
Dimethyl 2-[(2-Methoxycarbonyl-1-methoxycarbonylmethyl-4-pyrrolyl)methylene]-
propanedioate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.44(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.906(4)
_cell_length_b                   12.528(5)
_cell_length_c                   13.991(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      8
_cell_volume                     1673.7(12)
_computing_cell_refinement       'Syntex software '
_computing_data_collection       'Syntex software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987) '
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) '
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer '
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0372
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3064
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      1.350(10)
_exptl_crystal_density_method    'flotation in bromoform/c-hexane '
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         .229
_refine_diff_density_min         -.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          .0801
_refine_ls_R_factor_gt           .0585
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1083P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1967
_reflns_number_gt                1837
_reflns_number_total             2883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1455.cif
_cod_data_source_block           I
_cod_original_cell_volume        1673.7(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H17 N O8 '
_cod_database_code               2012145
_cod_database_fobs_code          2012145