Ethyl 4-dodecyl-3,5-dimethyl-1<i>H</i>-pyrrole-2-carboxylate: intermolecular interactions in an amphiphilic pyrrole
Ramos Silva, Manuela; Matos Beja, Ana; Paixao, Jose Antonio; Sobral, Abilio J. F. N.; Lopes, Susana H.; Rocha Gonsalves, A. M. d'A.; Acta Crystallographica Section C 58 (2002) o572–o574; doi:10.1107/S0108270102013653

data_2012942
_publ_section_title
;
 Ethyl 4-dodecyl-3,5-dimethyl-1<i>H</i>-pyrrole-2-carboxylate:
 intermolecular interactions in an amphiphilic pyrrole
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o572
_journal_page_last               o574
_journal_paper_doi               10.1107/S0108270102013653
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C21 H37 N O2'
_chemical_formula_moiety         'C21 H37 N O2'
_chemical_formula_sum            'C21 H37 N O2'
_chemical_formula_weight         335.52
_chemical_name_systematic
;
Ethyl 4-dodecyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
;
_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                98.79(7)
_cell_angle_beta                 94.06(8)
_cell_angle_gamma                99.93(9)
_cell_formula_units_Z            2
_cell_length_a                   5.4778(6)
_cell_length_b                   9.8774(10)
_cell_length_c                   20.4090(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      21.68
_cell_volume                     1069.6(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8228
_diffrn_reflns_theta_full        72.41
_diffrn_reflns_theta_max         72.42
_diffrn_reflns_theta_min         4.41
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.8120
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.0043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.1001P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                2953
_reflns_number_total             4238
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1145.cif
_cod_data_source_block           I
_cod_database_code               2012942
_cod_database_fobs_code          2012942