Quitenine Ethyl Ester
Lewinski, Krzysztof; Nitek, Wojciech; Oleksyn, Barbara J.; Stec, Boguslaw; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 282–285; doi:10.1107/S0108270194010243

data_2003184
_publ_section_title
;
 Quitenine Ethyl Ester
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              282
_journal_page_last               285
_journal_paper_doi               10.1107/S0108270194010243
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C21 H26 N2 O4'
_chemical_formula_sum            'C21 H26 N2 O4'
_chemical_formula_weight         370.44
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.325(1)
_cell_length_b                   11.474(2)
_cell_length_c                   17.418(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.0
_cell_measurement_theta_min      17.9
_cell_volume                     1863.6(5)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0150
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4061
_diffrn_reflns_theta_max         75.68
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 22
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.131
_refine_ls_abs_structure_details '\c = -0.2(2) (Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.19(20)
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3662
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0612P)^2^ + 0.1359P] where
P = (Fo^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0946
_refine_ls_wR_factor_obs         0.0914
_reflns_number_observed          3344
_reflns_number_total             3662
_reflns_observed_criterion       >2sigma(I)
_cod_database_code               2003184