(<i>S</i>),(<i>E</i>)-5-Methoxycarbonyl-3-triphenylmethylaminohex-4-en-4-olide
Nastopoulos, Vassilios; Athanassopoulos, Constantinos; Papaioannou, Dionissios; Francis, George W.; Kavounis, Constantin; (S),(E)-5-Methoxycarbonyl-3-triphenylmethylaminohex-4-en-4-olide; Acta Crystallographica Section C 54 (1998) 267–269; doi:10.1107/S0108270197009128

data_2006981
_publ_section_title
(<i>S</i>),(<i>E</i>)-5-Methoxycarbonyl-3-triphenylmethylaminohex-4-en-4-olide
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              267
_journal_page_last               269
_journal_paper_doi               10.1107/S0108270197009128
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C27 H25 N O4'
_chemical_formula_sum            'C27 H25 N O4'
_chemical_formula_weight         427.48
_chemical_name_systematic
(S),(E)-5-Methoxycarbonyl-3-triphenylmethylaminohex-4-en-4-olide
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.89(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.880(4)
_cell_length_b                   8.875(3)
_cell_length_c                   11.845(5)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      10.4
_cell_volume                     1123.2(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type
'Philips PW1100 diffractometer updated by Stoe'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3477
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1088P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.158
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                2542
_reflns_number_total             3476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ab1492.cif
_cod_data_source_block           ENES
_cod_original_cell_volume        1123.2(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006981