A new approach to alkaloid-like systems: synthesis and crystal structure of 1-(2-acetyl-11-meth-oxy-5,6-di-hydro-[1,3]dioxolo[4,5-<i>g</i>]pyrrolo-[2,1-<i>a</i>]isoquinolin-1-yl)propan-2-one.
Anh, Le Tuan; Titov, Alexander A.; Samavati, Reza; Voskressensky, Leonid G.; Varlamov, Alexey V.; Khrustalev, Victor N.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1732–1734; doi:10.1107/S2056989017015110

data_2311495
_publ_section_title
;
 A new approach to alkaloid-like systems: synthesis and crystal structure
 of
 1-(2-acetyl-11-meth-oxy-5,6-di-hydro-[1,3]dioxolo[4,5-<i>g</i>]pyrrolo-[2,1-<i>a</i>]isoquinolin-1-yl)propan-2-one.
;
_journal_coeditor_code           HB7707
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1732
_journal_page_last               1734
_journal_paper_doi               10.1107/S2056989017015110
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C19 H19 N O5'
_chemical_formula_moiety         'C19 H19 N O5'
_chemical_formula_sum            'C19 H19 N O5'
_chemical_formula_weight         341.35
_chemical_name_systematic
1-(2-Acetyl-11-methoxy-5,6-dihydro[1,3]dioxolo[4,5-<i>g</i>]pyrrolo[2,1-<i>a</i>]isoquinolin-1-yl)propan-2-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 99.5460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2782(4)
_cell_length_b                   14.0016(7)
_cell_length_c                   15.7852(8)
_cell_measurement_reflns_used    5328
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.88
_cell_measurement_theta_min      2.62
_cell_volume                     1586.34(14)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24316
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.596
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.068P)^2^+0.4867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                4535
_reflns_number_total             5762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7707sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311495
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              89496
_shelx_res_checksum              17128
_shelxl_version_number           2014/6