<i>N</i>,<i>N</i>-Diethyl-<i>N</i>'-methyl-4b,8b,8c,8d-tetrahydrodibenzo[<i>a</i>,<i>f</i>]cyclopropa[<i>cd</i>]pentalene-8b,8c-dicarboxamide
Jones, Ray; Rattray, A. Graham M.; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 53 (1997) 1263–1265; doi:10.1107/S010827019700526X

data_2006474
_publ_section_title
<i>N</i>,<i>N</i>-Diethyl-<i>N</i>'-methyl-4b,8b,8c,8d-tetrahydrodibenzo[<i>a</i>,<i>f</i>]cyclopropa[<i>cd</i>]pentalene-8b,8c-dicarboxamide
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1263
_journal_page_last               1265
_journal_paper_doi               10.1107/S010827019700526X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C23 H24 N2 O2 '
_chemical_formula_sum            'C23 H24 N2 O2'
_chemical_formula_weight         360.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.661(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.766(2)
_cell_length_b                   17.885(2)
_cell_length_c                   12.612(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294
_cell_measurement_theta_max      56.2
_cell_measurement_theta_min      47.3
_cell_volume                     1921.4(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4325
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.52
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       '0.53(6) x 10^-5^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_hydrogen_treatment
;
H on N1 refined, other H atoms fixed
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + 0.00031(F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.119
_reflns_number_observed          2867
_reflns_number_total             3930
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg1286.cif
_cod_data_source_block           FG1286-F2alldata
_cod_original_cell_volume        1921.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H24 N2 O2 '
_cod_database_code               2006474