Ethyl 4-benzyloxycarbonyl-5-[2,2-bis(benzyloxycarbonyl)vinyl]-3-methylpyrrole-2-carboxylate
Senge, Mathias O.; Smith, Kevin M.; Acta Crystallographica Section E 62 (2006) o4660–o4662; doi:10.1107/S1600536806038359

data_2210530
_publ_section_title
;Ethyl
 4-benzyloxycarbonyl-5-[2,2-bis(benzyloxycarbonyl)vinyl]-3-methylpyrrole-2-carboxylate
;
_journal_coeditor_code           BX2023
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4660
_journal_page_last               o4662
_journal_paper_doi               10.1107/S1600536806038359
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C34 H31 N O8'
_chemical_formula_moiety         'C34 H31 N O8'
_chemical_formula_sum            'C34 H31 N O8'
_chemical_formula_weight         581.60
_chemical_name_systematic
;
Ethyl 4-benzyloxycarbonyl-5-[2,2-bis(benzyloxycarbonyl)vinyl]-
3-methylpyrrole-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                72.09(2)
_cell_angle_beta                 83.67(2)
_cell_angle_gamma                82.02(2)
_cell_formula_units_Z            2
_cell_length_a                   8.966(3)
_cell_length_b                   12.037(3)
_cell_length_c                   14.349(4)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     1455.5(8)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1995)'
_computing_data_reduction        'XDISK (Siemens, 1995)'
_computing_molecular_graphics    'XP (Siemens, 1995)'
_computing_publication_material
;
SHELXL97 and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5965
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0518P)^2^+0.4579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                3812
_reflns_number_total             5727
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2023.cif
_cod_data_source_block           I
_cod_database_code               2210530
_cod_database_fobs_code          2210530