Conformations of three heterocyclic perhydropyrrolobenzofurans and polymeric assembly <i>via</i> co-operative intermolecular C—H···O hydrogen bonds
Yathirajan, H. S.; Narasegowda, R. S.; Lynch, D. E.; Narasimhamurthy, T.; Rathore, R. S.; Acta Crystallographica Section C 62 (2006) o277–o280; doi:10.1107/S010827010601119X

data_2015307
_publ_section_title
;
 Conformations of three heterocyclic perhydropyrrolobenzofurans and
 polymeric assembly <i>via</i> co-operative intermolecular
 C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_coeditor_code           GD3014
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o277
_journal_page_last               o280
_journal_paper_doi               10.1107/S010827010601119X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H21 N O3'
_chemical_formula_moiety         'C19 H21 N O3'
_chemical_formula_sum            'C19 H21 N O3'
_chemical_formula_weight         311.37
_chemical_melting_point          140(2)
_chemical_name_common            perhydro-pyrrolo-benzofuran
_chemical_name_systematic
;
6,6,8a-trimethyl-1-phenyl-3a,6,7,8a-tetrahydro-
1H-[1]benzofuro[2,3-b]pyrrole-2,4(3H,5H)-dione
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.031(2)
_cell_angle_beta                 79.285(3)
_cell_angle_gamma                76.872(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2348(2)
_cell_length_b                   10.1212(5)
_cell_length_c                   11.6287(6)
_cell_measurement_reflns_used    3590
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     799.89(6)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
;
ORTEPIII (Farrugia, 1997), PLATON (Spek, 2003) and INSIGHTII
(Accelrys, 2002)
;
_computing_publication_material  'SHELXL97 and PLATON)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14845
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0532P)^2^+0.358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                2562
_reflns_number_total             3132
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3014.cif
_cod_data_source_block           II
_cod_database_code               2015307
_cod_database_fobs_code          2015307