Solvent mediated centric/non-centric polymorph pairs of an indole derivative: Subtle variation of C‒H⋯O hydrogen bonds and C‒H⋯π interactions
Choudhury, Angshuman R.; Nagarajan, Kuppuswamy; Guru Row, Tayur N.; CrystEngComm 8 (2006) 482–; doi:10.1039/b604118c

data_7216030
_publ_section_title
;
 Solvent mediated centric/non-centric polymorph pairs of an indole
 derivative: Subtle variation of C--H&#x22EF;O hydrogen bonds and
 C--H&#x22EF;\p interactions
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              482
_journal_paper_doi               10.1039/b604118c
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C22 H20 F N O'
_chemical_formula_weight         333.39
_chemical_name_common
;1-(4-fluorophenyl)-6, 6-dimethyl-2-phenyl-1, 5, 6, 7-
tetrahydro-4H-indol-4-one
;
_chemical_name_systematic
;
1-(4-fluorophenyl)-6, 6-dimethyl-2-phenyl-1, 5, 6, 7-tetrahydro-4H-indol-4-one
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-09-18T11:49:57-00:00
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_cell_angle_beta                 94.651(10)
_cell_angle_gamma                90
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_cell_length_b                   6.713(4)
_cell_length_c                   20.311(13)
_cell_measurement_temperature    90.0(2)
_cell_volume                     1749.6(19)
_computing_cell_refinement       'Bruker SMART'
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'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Farrugia, 1999)'
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'WinGx (Farrugia, 1999) and PLATON (Spek, 1990)'
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_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
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_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_F_000             704
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_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
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